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C33H35N3O8 Sitidien, N-asetiel-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-metiel- (9CI, ACI)
| Sleutel Fisiese Eienskappe | Waarde | Toestand |
| Molekulêre gewig | 601,65 | - |
| Digtheid (voorspel) | 1,28±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr |
| pKa (Voorspel) | 10,19±0,20 | Mees suur Temp: 25 °C |
Kanoniese GLIMLAGE O=C1N=C(C=CN1C2OC(COC(C=3C=CC=CC3)(C4=CC=C(OC)C=C4)C5=CC=C(OC)C=C5)C(O )C2OC)NC(=O)C
Isomere GLIMLAG C(OC[C@H]1O[C@H]([C@H](OC)[C@@H]1O)N2C(=O)N=C(NC(C)=O)C =C2)(C3=CC=C(OC)C=C3)(C4=CC=C(OC)C=C4)C5=CC=CC=C5
InChI
InChI=1S/C33H35N3O8/c1-21(37)34-28-18-19-36(32(39)35-28)31-30( 42-4)29(38)27(44-31)20-43-33(22-8-6-5-7-9-22,23-10-14-25(40-2) 15-11-23)24-12-16-26(41-3)17-13-24/h5-19,27,29-31,38H,20H2,1-4H3,(H,34,35,37 ,39)/t27-,29-,30-,31-/m1/s1
InChI-sleutel
FINUHOJILDNELQ-PMFUCWTESA-N
1 Ander naam vir hierdie stof
N-asetiel-5'-O-[bis(4-metoksifeniel)fenielmetiel]-2'-O-metielsitidine (ACI)
| Eiendomme beskikbaar |
| Biologiese |
| Chemies |
| Digtheid |
| Lipinski |
| Struktuurverwant |
Biologiese
| Eiendom | Waarde | Toestand | Bron |
| Biokonsentrasiefaktor | 8,87 | pH 1; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 27.8 | pH 2; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 171 | pH 3; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 515 | pH 4; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 650 | pH 5; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 668 | pH 6; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 668 | pH 7; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 657 | pH 8; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 560 | pH 9; Temp: 25 °C | (1) ACD |
| Biokonsentrasiefaktor | 229 | 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 | 48,6 | pH 1; Temp: 25 °C | (1) ACD |
| Koc | 152 | pH 2; Temp: 25 °C | (1) ACD |
| Koc | 935 | pH 3; Temp: 25 °C | (1) ACD |
| Koc | 2820 | pH 4; Temp: 25 °C | (1) ACD |
| Koc | 3560 | pH 5; Temp: 25 °C | (1) ACD |
| Koc | 3660 | pH 6; Temp: 25 °C | (1) ACD |
| Koc | 3660 | pH 7; Temp: 25 °C | (1) ACD |
| Koc | 3600 | pH 8; Temp: 25 °C | (1) ACD |
| Koc | 3070 | pH 9; Temp: 25 °C | (1) ACD |
| Koc | 1250 | pH 10; Temp: 25 °C | (1) ACD |
| logD | 2.14 | pH 1; Temp: 25 °C | (1) ACD |
| logD | 2,64 | pH 2; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| logD | 3,43 | pH 3; Temp: 25 °C | (1) ACD |
| logD | 3,91 | pH 4; Temp: 25 °C | (1) ACD |
| logD | 4.01 | pH 5; Temp: 25 °C | (1) ACD |
| logD | 4.02 | pH 6; Temp: 25 °C | (1) ACD |
| logD | 4.02 | pH 7; Temp: 25 °C | (1) ACD |
| logD | 4.01 | pH 8; Temp: 25 °C | (1) ACD |
| logD | 3,94 | pH 9; Temp: 25 °C | (1) ACD |
| logD | 3,55 | pH 10; Temp: 25 °C | (1) ACD |
| logP | 4,021±0,768 | Temp: 25 °C | (1) ACD |
| Massa Intrinsieke Oplosbaarheid | 1,3 x 10-3 g/L | Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 0,10 g/L | pH 1; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 0,032 g/L | pH 2; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 5,2 x 10-3 g/L | pH 3; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,7 x 10-3 g/L | pH 4; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,4 x 10-3 g/L | pH 5; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,3 x 10-3 g/L | pH 6; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,3 x 10-3 g/L | pH 7; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,3 x 10-3 g/L | pH 8; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,6 x 10-3 g/L | pH 9; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 3,9 x 10-3 g/L | pH 10; Temp: 25 °C | (1) ACD |
| Massa Oplosbaarheid | 1,3 x 10-3 g/L | Ongebufferde water pH 6,99; Temp: 25 °C | (1) ACD |
| Molêre Intrinsieke Oplosbaarheid | 2,2 x 10-6 mol/L | Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 1,7 x 10-4 mol/L | pH 1; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 5,3 x 10-5 mol/L | pH 2; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 8,6 x 10-6 mol/L | pH 3; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,9 x 10-6 mol/L | pH 4; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,3 x 10-6 mol/L | pH 5; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,2 x 10-6 mol/L | pH 6; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,2 x 10-6 mol/L | pH 7; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,2 x 10-6 mol/L | pH 8; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 2,6 x 10-6 mol/L | pH 9; Temp: 25 °C | (1) ACD |
| Molêre Oplosbaarheid | 6,4 x 10-6 mol/L | pH 10; Temp: 25 °C | (1) ACD |
| Eiendom | Waarde | Toestand | Bron |
| Molêre Oplosbaarheid | 2,2 x 10-6 mol/L | Ongebufferde water pH 6,99; Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 601,65 | ||
| pKa | 10,19±0,20 | Mees suur Temp: 25 °C | (1) ACD |
| pKa | 3,57±0,20 | 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 | 1,28±0,1 g/cm3 | Temp: 20 °C; Druk: 760 Torr | (1) ACD |
| Molêre volume | 466,5±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 | 11 | (1) ACD | |
| H Aanvaarders | 11 | (1) ACD | |
| H Skenkers | 2 | (1) ACD | |
| H Skenker/Aanvaarder Som | 13 | (1) ACD | |
| logP | 4,021±0,768 | Temp: 25 °C | (1) ACD |
| Molekulêre gewig | 601,65 |
(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 | 128 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
13C KMR
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