![C39H37N5O7 Adenosien, N-bensoyl-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-metiel- (9CI, ACI)](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![C39H37N5O7 Adenosien, N-bensoyl-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'- O-metiel- (9CI, ACI) Uitstalbeeld](https://cdn.globalso.com/nvchem/Substance-Detail.jpg)
C39H37N5O7 Adenosien, N-bensoyl-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-metiel- (9CI, ACI)
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 687,74 | - |
| Digtheid (voorspel) | 1,32±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr |
| pKa (Voorspel) | 7,87±0,43 | Mees suur Temp: 25 °C |
Kanoniese SMILES O=C(NC1=NC=NC2=C1N=CN2C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6 )C(O)C3OC)C=7C=CC=CC7
Isomeriese GLIMLAGE
C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C=3C(N=C2)=C(NC(=O)C4=CC =CC=C4)N=CN3)(C5=CC=C(OC)C=C5)(C6=CC=C(OC)C=C6) C7=CC=CC=C7
InChI
InChI=1S/C39H37N5O7/c1-47-29-18-14-27(15-19-29)39(26-12-8-5-9-13-26,28-16-20-30(48- 2)21-17-28)50-22-31-33(45)34(49-3)38(51- 31)44-24-42-32-35(40-23-41-36(32) 44)43-37(46)25-10-6-4-7-11-25/h4-21,23-24,31,33-34,38,45H,22H2,1-3H3,(H,40 ,41,43,46)/t31-,33-,
34-,38-/m1/s1
InChI-sleutel
SARHDAQOZNKZCC-CJEGOSRCSA-N
1 Ander naam vir hierdie stof
N-Benzoïel-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-metieladenosien (ACI)
Spektra beskikbaar
1H KMR
13C KMR
Mis
Eiendomme beskikbaar
Biologiese
Chemies
Digtheid
Lipinski
Struktuurverwant
Biologiese
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 47800 | pH 1;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,63 x 105 | pH 2;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2,16 x 105 | pH 3;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2,23 x 105 | pH 4;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2,23 x 105 | pH 5;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 2,18 x 105 | pH 6;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 1,79 x 105 | pH 7;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 64900 | pH 8;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 10600 | pH 9;Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 3110 | 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 | 50200 | pH 1;Temp: 25 °C | (1) ACD |
| Koc | 1,71 x 105 | pH 2;Temp: 25 °C | (1) ACD |
| Koc | 2,26 x 105 | pH 3;Temp: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 4;Temp: 25 °C | (1) ACD |
| Koc | 2,34 x 105 | pH 5;Temp: 25 °C | (1) ACD |
| Koc | 2,29 x 105 | pH 6;Temp: 25 °C | (1) ACD |
| Koc | 1,88 x 105 | pH 7;Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Koc | 68 000 | pH 8;Temp: 25 °C | (1) ACD |
| Koc | 11200 | pH 9;Temp: 25 °C | (1) ACD |
| Koc | 3260 | pH 10;Temp: 25 °C | (1) ACD |
| logD | 6,67 | pH 1;Temp: 25 °C | (1) ACD |
| logD | 7.21 | pH 2;Temp: 25 °C | (1) ACD |
| logD | 7,33 | pH 3;Temp: 25 °C | (1) ACD |
| logD | 7,34 | pH 4;Temp: 25 °C | (1) ACD |
| logD | 7,34 | pH 5;Temp: 25 °C | (1) ACD |
| logD | 7,33 | pH 6;Temp: 25 °C | (1) ACD |
| logD | 7,25 | pH 7;Temp: 25 °C | (1) ACD |
| logD | 6,80 | pH 8;Temp: 25 °C | (1) ACD |
| logD | 6.02 | pH 9;Temp: 25 °C | (1) ACD |
| logD | 5,49 | pH 10;Temp: 25 °C | (1) ACD |
| logP | 7,344±0,723 | Temp: 25 °C | (1) ACD |
| Massa Intrinsieke Oplosbaarheid | 2,7 x 10-6 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,2 x 10-5 g/L | pH 1;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,7 x 10-6 g/L | pH 2;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 2,8 x 10-6 g/L | pH 3;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 2,8 x 10-6 g/L | pH 4;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 2,8 x 10-6 g/L | pH 5;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 2,8 x 10-6 g/L | pH 6;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,4 x 10-6 g/L | pH 7;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 9,6 x 10-6 g/L | pH 8;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,7 x 10-5 g/L | pH 9;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,9 x 10-4 g/L | pH 10;Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,4 x 10-6 g/L | Ongebufferde water pH 7.00;Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 3,9 x 10-9 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,8 x 10-8 mol/L | pH 1;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 5,4 x 10-9 mol/L | pH 2;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 4,1 x 10-9 mol/L | pH 3;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 4,0 x 10-9 mol/L | pH 4;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 4,0 x 10-9 mol/L | pH 5;Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre Oplosbaarheid | 4,0 x 10-9 mol/L | pH 6;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 4,9 x 10-9 mol/L | pH 7;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,4 x 10-8 mol/L | pH 8;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 8,3 x 10-8 mol/L | pH 9;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,8 x 10-7 mol/L | pH 10;Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 4,9 x 10-9 mol/L | Ongebufferde water pH 7.00;Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 687,74 | ||
| pKa | 7,87±0,43 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | 1,39±0,10 | Mees Basiese 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 | 1,32±0,1 g/cm3 | Temp: 20 °C;Druk: 760 Torr | (1) ACD |
| Molêre volume | 518,5±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 | 12 | (1) ACD | |
| H Aanvaarders | 12 | (1) ACD | |
| H Skenkers | 2 | (1) ACD | |
| H Skenker/Aanvaarder Som | 14 | (1) ACD | |
| logP | 7,344±0,723 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 687,74 |
(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 | 139 A2 | (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
Spektra beskikbaar
13C KMR
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