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

• ChemBase编号: 638204
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)NC1CC1)c2)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NC1CC1
• InChI: InChI=1S/C21H27N3O2/c25-20(22-16-9-10-16)15-8-11-18-19(12-15)23(13-14-6-7-14)21(26)24(18)17-4-2-1-3-5-17/h8,11-12,14,16-17H,1-7,9-10,13H2,(H,22,25)
• InChIKey: OELOERSMZHLNBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.599322
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3551366
• LogD (pH = 7.4): 3.3551369
• Log P: 3.3551369
• 摩尔折射率: 100.3691 cm^3
• 极化性: 38.346676 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.53
• LOG S: -6.07
• 极化表面积: 56.03 Å^2
• 可自由旋转的化学键: 5