6-(benzyloxy)-1-cyclohexyl-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4-diazepan-2-one

• ChemBase编号: 353989
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: N1(C(=O)CN(C(=O)CN2C(=O)OCC2)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)CN1CCOC1=O
• InChI: InChI=1S/C23H31N3O5/c27-21(15-24-11-12-30-23(24)29)25-13-20(31-17-18-7-3-1-4-8-18)14-26(22(28)16-25)19-9-5-2-6-10-19/h1,3-4,7-8,19-20H,2,5-6,9-17H2
• InChIKey: PVVZDAMGQWLJLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(benzyloxy)-1-cyclohexyl-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4-diazepan-2-one
• IUPAC传统名: 6-(benzyloxy)-1-cyclohexyl-4-[2-(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4-diazepan-2-one
• 别名: 6-(benzyloxy)-1-cyclohexyl-4-[(2-oxo-1,3-oxazolidin-3-yl)acetyl]-1,4-diazepan-2-one

理论计算性质

JChem

• Acid pKa: 18.240376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4666259
• LogD (pH = 7.4): 1.4666259
• Log P: 1.4666259
• 摩尔折射率: 113.6858 cm^3
• 极化性: 44.503918 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.39
• LOG S: -1.95
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 6