![C31H30N2O7 6H-Furo[2',3':4,5]oksasool[3,2-a]pirimidien-6-on, 2-[[bis(4-metoksiefeniel)fenielmetoksi]metiel]-2,3,3a ,9a-tetrahidro-3-hidroksi-7-metiel-, (2R,3R,3aS,9aR)- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C31H30N2O7 6H-Furo[2',3':4,5]oksasool[3,2-a]pirimidien-6-on, 2-[[bis(4-metoksiefeniel)fenielmetoksi]metiel]-2,3,3a ,9a-tetrahidro-3-hidroksi-7-metiel-, (2R,3R,3aS,9aR)- (9CI, ACI) Uitstalbeeld](https://cdn.globalso.com/nvchem/C31H30N2O7-6H-Furo.jpg)
C31H30N2O7 6H-Furo[2',3':4,5]oksasool[3,2-a]pirimidien-6-on, 2-[[bis(4-metoksiefeniel)fenielmetoksi]metiel]-2,3,3a ,9a-tetrahidro-3-hidroksi-7-metiel-, (2R,3R,3aS,9aR)- (9CI, ACI)
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 542,58 | - |
| Kookpunt (voorspel) | 692,9±65,0 °C | Druk: 760 Torr |
| Digtheid (voorspel) | 1,33±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Voorspel) | 12,51±0,60 | Mees suur Temp: 25 °C |
Kanoniese GLIMLAGE O=C1N=C2OC3C(O)C(OC3N2C=C1C)COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6
Isomere GLIMLAG C(OC[C@H]1O[C@@]2([C@]([C@@H]1O)(OC=3N2C=C(C)C(=O)N3)[H] )[H])(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H30N2O7/c1-19-17-33-29-27(40-30(33)32-28(19)35)26(34)25(39-29)18-38-31(20- 7-5-4-6-8-20,21-9-13-23(36-2)14-10-21
)22-11-15-24(37-3)16-12-22/h4-17,25-27,29,34H,18H2,1-3H3/t25-,26-,27+,29-/m1 /s1
InChI-sleutel
BQEQCEZNLIKSSH-CITHKVLSSA-N
1 Ander naam vir hierdie stof
(2R,3R,3aS,9aR)-2-[[Bis(4-metoksifeniel)fenielmetoksi]metiel]-2,3,3a,9a-tetrahidro-3-hidroksie-7-metiel-6H-furo[2', 3':4,5]oksasool [3,2-a]pirimidien-6-on (ACI)
Spektra beskikbaar
1H KMR
13C KMR
Mis
| Eiendomme beskikbaar |
| Biologiese |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
| Termies |
Biologiese
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 2800 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2800 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2790 | pH 10; Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Chemies
| Eiendom | Waarde | Toestand | Bron |
| Koc | 10200 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 5; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Koc | 10200 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 10200 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 2; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 4,84 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4,839±0,618 | Temp: 25 °C | (1) ACD |
| Massa Intrinsieke Oplosbaarheid | 3,6 x 10-4 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,6 x 10-4 g/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 6,6 x 10-7 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,7 x 10-7 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,6 x 10-7 mol/L | Ongebufferde water pH 7.00; Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 542,58 | ||
| pKa | 12,51±0,60 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | -4,38±0,60 | Mees Basiese Temp: 25 °C | (1) ACD |
| Dampdruk | 3,73 x 10-20 Torr | Temp: 25 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Digtheid
| Eiendom | Waarde | Toestand | Bron |
| Digtheid | 1,33±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 404,9±7,0 cm3/mol | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Eiendom | Waarde | Toestand | Bron |
| Vrylik draaibare verbande | 9 | (1) ACD | |
| H Aanvaarders | 9 | (1) ACD | |
| H Skenkers | 1 | (1) ACD | |
| H Skenker/Aanvaarder Som | 10 | (1) ACD | |
| logP | 4,839±0,618 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 542,58 |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Struktuurverwant
| Eiendom | Waarde | Toestand | Bron |
| Polêre Oppervlakte | 99.1 A2 | (1) ACD | |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Termies
| Eiendom | Waarde | Toestand | Bron |
| Kookpunt | 692,9±65,0 °C | Druk: 760 Torr | (1) ACD |
| Entalpie van verdamping | 106,61±3,0 kJ/mol | Druk: 760 Torr | (1) ACD |
| Flitspunt | 372,8±34,3 °C | (1) ACD |
(1) Bereken deur gebruik te maak van Advanced Chemistry Development (ACD/Labs) Sagteware V11.02 (© 1994-2023 ACD/Labs)
Spektra beskikbaar
1H KMR
13C KMR
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