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

• ChemBase编号: 520032
• 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(c2)C(=O)NCC(O)(C)C)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCC(O)(C)C
• InChI: InChI=1S/C22H31N3O3/c1-22(2,28)14-23-20(26)16-10-11-18-19(12-16)24(13-15-8-9-15)21(27)25(18)17-6-4-3-5-7-17/h10-12,15,17,28H,3-9,13-14H2,1-2H3,(H,23,26)
• InChIKey: BKKHKDZLHMBORY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.354742
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8966217
• LogD (pH = 7.4): 2.896622
• Log P: 2.896622
• 摩尔折射率: 108.5072 cm^3
• 极化性: 41.543564 Å^3
• 极化表面积: 72.88 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: 3
• 质子供体: 2
• Log P: 3.37
• LOG S: -5.53
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 6