6-(benzyloxy)-1-cyclohexyl-4-[3-(pyridin-2-yl)propanoyl]-1,4-diazepan-2-one

• ChemBase编号: 661135
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: N1(C(=O)CN(C(=O)CCc2ncccc2)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)CCc1ccccn1
• InChI: InChI=1S/C26H33N3O3/c30-25(15-14-22-11-7-8-16-27-22)28-17-24(32-20-21-9-3-1-4-10-21)18-29(26(31)19-28)23-12-5-2-6-13-23/h1,3-4,7-11,16,23-24H,2,5-6,12-15,17-20H2
• InChIKey: KWFYHYGVVZXYEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.414835
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7894595
• LogD (pH = 7.4): 2.8350036
• Log P: 2.835619
• 摩尔折射率: 123.0732 cm^3
• 极化性: 48.29346 Å^3
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.48
• LOG S: -4.09
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 7