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

• ChemBase编号: 548627
• 分子式: C22H31N3O3
• 平均质量: 385.49984
• 单一同位素质量: 385.23654187
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CCO)CC)c2)CC1CC1
• Canonical SMILES: OCCN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)CC
• InChI: InChI=1S/C22H31N3O3/c1-2-23(12-13-26)21(27)17-10-11-19-20(14-17)24(15-16-8-9-16)22(28)25(19)18-6-4-3-5-7-18/h10-11,14,16,18,26H,2-9,12-13,15H2,1H3
• InChIKey: VCVOAQZCJSJABN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.57366
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7799542
• LogD (pH = 7.4): 2.7799544
• Log P: 2.7799544
• 摩尔折射率: 109.0955 cm^3
• 极化性: 41.543346 Å^3
• 极化表面积: 64.09 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: 2.64
• LOG S: -4.8
• 极化表面积: 67.47 Å^2
• 可自由旋转的化学键: 7