2-(dimethylamino)-1-(9-hydroxy-7-{8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one

• ChemBase编号: 377322
• 分子式: C25H24N2O3S
• 平均质量: 432.53466
• 单一同位素质量: 432.15076364
• SMILES: c12c(c(cc(c2)c2cc3c(sc4c3cccc4)cc2)O)OCCN(C(=O)CN(C)C)C1
• Canonical SMILES: CN(CC(=O)N1CCOc2c(C1)cc(cc2O)c1ccc2c(c1)c1ccccc1s2)C
• InChI: InChI=1S/C25H24N2O3S/c1-26(2)15-24(29)27-9-10-30-25-18(14-27)11-17(13-21(25)28)16-7-8-23-20(12-16)19-5-3-4-6-22(19)31-23/h3-8,11-13,28H,9-10,14-15H2,1-2H3
• InChIKey: KAFFVJRFVALLOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-(9-hydroxy-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-2,3,4,5-tetrahydro-1,4-benzoxazepin-4-yl)ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-(9-hydroxy-7-{8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl}-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
• 别名: 7-dibenzo[b,d]thien-2-yl-4-[(dimethylamino)acetyl]-2,3,4,5-tetrahydro-1,4-benzoxazepin-9-ol

理论计算性质

JChem

• Acid pKa: 9.646183
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0293493
• LogD (pH = 7.4): 3.6636267
• Log P: 4.019107
• 摩尔折射率: 123.4866 cm^3
• 极化性: 51.204247 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.12
• LOG S: -6.98
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 3