C38H37N3O8 Ikke tildelt endnu
| Vigtige fysiske egenskaber | Værdi | Tilstand |
| Molekylvægt | 663,72 | - |
| Densitet (forudsagt) | 1,304±0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr |
| pKa (forudsagt) | 8,27±0,10 | Mest sure temperatur: 25 °C |
Kanoniske SMILES O=C1NC(=O)N(C=C1C(=O)NCC=2C=CC=CC2)C3OC(COC(C=4C=CC=CC4)(C5=CC=C(OC)C=C5)C6=CC=C(OC)C=C6)C(O)C3
Isomere SMILES
C(OC[C@H]1O[C@H](C[C@@H]1O)N2C=C(C(NCC3=CC=CC=C3)=O)C(=O)NC2=O)(C4=CC=C(OC)C=C4)(C5=CC=C(OC)C=C5)C6=CC=CC=C6
InChI
InChI=1S/C38H37N3O8/c1-46-29-17-13-27(14-18-29)38(26-11-7-4-8 -12-26,28-15-19-30(47-2)20-16-28)48-24-33-32(42)21-34(49-33)4 1-23-31(36(44)40-37(41)45)35(43)39-22-25-9-5-3-6-10-25/h3-20,23,32-34,42H,21-22,24H2,1-2H3,(H,4,39H,4,3)/49,t
,33+,34+/m0/s1
InChI-nøgle
NZBGRVLZISPURB-LBFZIJHGSA-N
| Tilgængelige ejendomme |
| Biologisk |
| Tilgængelige ejendomme |
| Kemisk |
| Tæthed |
| Lipinski |
| Strukturrelateret |
Biologisk
| Ejendom | Værdi | Tilstand | Kilde |
| Biokoncentrationsfaktor | 5250 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5250 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5260 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5260 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5250 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 5200 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 4720 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 2460 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 466 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokoncentrationsfaktor | 96,9 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Kemisk
| Ejendom | Værdi | Tilstand | Kilde |
| Koc | 16000 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 16000 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 15800 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 14400 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 7510 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 1420 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 296 | pH 10; Temperatur: 25 °C | (1) ACD |
| logD | 5.20 | pH 1; Temperatur: 25 °C | (1) ACD |
| logD | 5.20 | pH 2; Temperatur: 25 °C | (1) ACD |
| logD | 5.20 | pH 3; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| logD | 5.20 | pH 4; Temperatur: 25 °C | (1) ACD |
| logD | 5.20 | pH 5; Temperatur: 25 °C | (1) ACD |
| logD | 5.19 | pH 6; Temperatur: 25 °C | (1) ACD |
| logD | 5.15 | pH 7; Temperatur: 25 °C | (1) ACD |
| logD | 4,87 | pH 8; Temperatur: 25 °C | (1) ACD |
| logD | 4.15 | pH 9; Temperatur: 25 °C | (1) ACD |
| logD | 3,46 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | 5,198±0,644 | Temperatur: 25 °C | (1) ACD |
| Masse iboende opløselighed | 9,3 x 10-6 g/L | Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 9,3 x 10-6 g/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-5 g/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 2,0 x 10-5 g/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-4 g/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 5,1 x 10-4 g/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Masseopløselighed | 1,1 x 10-5 g/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Molær intrinsisk opløselighed | 1,4 x 10-8 mol/L | Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 1; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 2; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 3; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 4; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 5; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,4 x 10-8 mol/L | pH 6; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-8 mol/L | pH 7; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 3,0 x 10-8 mol/L | pH 8; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-7 mol/L | pH 9; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 7,7 x 10⁻⁶ mol/L | pH 10; Temperatur: 25 °C | (1) ACD |
| Molær opløselighed | 1,6 x 10-8 mol/L | Ubufret vand pH 7,00; Temperatur: 25 °C | (1) ACD |
| Ejendom | Værdi | Tilstand | Kilde |
| Molekylvægt | 663,72 | ||
| pKa | 8,27±0,10 | Mest sure temperatur: 25 °C | (1) ACD |
| pKa | -1,66±0,20 | Mest grundlæggende temperatur: 25 °C | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tæthed
| Ejendom | Værdi | Tilstand | Kilde |
| Tæthed | 1,304±0,06 g/cm3 | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
| Molært volumen | 508,6±3,0 cm3/mol | Temperatur: 20 °C; Tryk: 760 Torr | (1) ACD |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Ejendom | Værdi | Tilstand | Kilde |
| Frit roterbare obligationer | 13 | (1) ACD | |
| H-acceptorer | 11 | (1) ACD | |
| H-donorer | 3 | (1) ACD | |
| H Donor/Acceptor Sum | 14 | (1) ACD | |
| logP | 5,198±0,644 | Temperatur: 25 °C | (1) ACD |
| Molekylvægt | 663,72 |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Strukturrelateret
| Ejendom | Værdi | Tilstand | Kilde |
| Polært overfladeareal | 136 A2 | (1) ACD | |
(1) Beregnet ved hjælp af Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Tilgængelige spektre
1H-NMR
13C NMR
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