1-cyclohexyl-3-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 558986
• 分子式: C20H25F2N3O2
• 平均质量: 377.4282064
• 单一同位素质量: 377.1914835
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCC(F)F)CC1CC1
• Canonical SMILES: FC(CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)F
• InChI: InChI=1S/C20H25F2N3O2/c21-18(22)11-23-19(26)14-8-9-16-17(10-14)24(12-13-6-7-13)20(27)25(16)15-4-2-1-3-5-15/h8-10,13,15,18H,1-7,11-12H2,(H,23,26)
• InChIKey: VEFPRVJYPRYJAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-(2,2-difluoroethyl)-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 3.69
• LOG S: -5.82
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1

JChem

• 摩尔折射率: 97.7183 cm^3
• 极化性: 36.728294 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.423372
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.355908
• LogD (pH = 7.4): 3.355908
• Log P: 3.3559082