1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 781747
• 分子式: C24H34N4O2
• 平均质量: 410.55236
• 单一同位素质量: 410.26817635
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCCN1CCCC1)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCCN1CCCC1
• InChI: InChI=1S/C24H34N4O2/c29-23(25-12-15-26-13-4-5-14-26)19-10-11-21-22(16-19)27(17-18-8-9-18)24(30)28(21)20-6-2-1-3-7-20/h10-11,16,18,20H,1-9,12-15,17H2,(H,25,29)
• InChIKey: XLFGSCTVZMGKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-[2-(pyrrolidin-1-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-2-oxo-N-(2-pyrrolidin-1-ylethyl)-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 14.484393
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5861665
• LogD (pH = 7.4): 2.3572717
• Log P: 3.3140142
• 摩尔折射率: 118.718 cm^3
• 极化性: 45.39466 Å^3
• 极化表面积: 55.89 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: 3
• 质子供体: 1
• Log P: 3.47
• LOG S: -6.29
• 极化表面积: 59.27 Å^2
• 可自由旋转的化学键: 7