(5Z)-5-{2-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethylidene}-1,3-thiazolidine-2,4-dione

• ChemBase编号: 459026
• 分子式: C23H27N3O5S
• 平均质量: 457.54258
• 单一同位素质量: 457.16714198
• SMILES: N1C(=O)S/C(=C\C(=O)N2CC(=O)N(CC(C2)OCc2ccccc2)C2CCCCC2)/C1=O
• Canonical SMILES: O=C1NC(=O)/C(=C/C(=O)N2CC(OCc3ccccc3)CN(C(=O)C2)C2CCCCC2)/S1
• InChI: InChI=1S/C23H27N3O5S/c27-20(11-19-22(29)24-23(30)32-19)25-12-18(31-15-16-7-3-1-4-8-16)13-26(21(28)14-25)17-9-5-2-6-10-17/h1,3-4,7-8,11,17-18H,2,5-6,9-10,12-15H2,(H,24,29,30)/b19-11-
• InChIKey: DQTVYWREWGDRHA-ODLFYWEKSA-N

名称和登记号

名称

• IUPAC标准名: (5Z)-5-{2-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethylidene}-1,3-thiazolidine-2,4-dione
• IUPAC传统名: (5Z)-5-{2-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethylidene}-1,3-thiazolidine-2,4-dione
• 别名: (5Z)-5-{2-[6-(benzyloxy)-4-cyclohexyl-3-oxo-1,4-diazepan-1-yl]-2-oxoethylidene}-1,3-thiazolidine-2,4-dione

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.883367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7949985
• LogD (pH = 7.4): 1.6750095
• Log P: 1.796771
• 摩尔折射率: 121.4554 cm^3
• 极化性: 46.762413 Å^3
• 极化表面积: 96.02 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.82
• LOG S: -4.14
• 极化表面积: 96.02 Å^2