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

• ChemBase编号: 781892
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1(C(=O)CN(C(=O)Cc2cnccc2)CC(C1)OCc1ccccc1)C1CCCCC1
• Canonical SMILES: O=C(N1CC(OCc2ccccc2)CN(C(=O)C1)C1CCCCC1)Cc1cccnc1
• InChI: InChI=1S/C25H31N3O3/c29-24(14-21-10-7-13-26-15-21)27-16-23(31-19-20-8-3-1-4-9-20)17-28(25(30)18-27)22-11-5-2-6-12-22/h1,3-4,7-10,13,15,22-23H,2,5-6,11-12,14,16-19H2
• InChIKey: AXHWRIMQMVPBSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.41441
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4361005
• LogD (pH = 7.4): 2.5159874
• Log P: 2.5171342
• 摩尔折射率: 118.896 cm^3
• 极化性: 46.4505 Å^3
• 极化表面积: 62.74 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: 4
• 质子供体: 0
• Log P: 4.93
• LOG S: -3.43
• 极化表面积: 62.74 Å^2
• 可自由旋转的化学键: 6