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

• ChemBase编号: 655408
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(C)C)c2)CC1CC1
• Canonical SMILES: CN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C20H27N3O2/c1-21(2)19(24)15-10-11-17-18(12-15)22(13-14-8-9-14)20(25)23(17)16-6-4-3-5-7-16/h10-12,14,16H,3-9,13H2,1-2H3
• InChIKey: ZFWSUTYNWMIBNA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): 3.1132483
• LogD (pH = 7.4): 3.1132483
• Log P: 3.1132483
• 摩尔折射率: 98.0546 cm^3
• 极化性: 37.232243 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0

Provided by Chembridge

• Log P: 2.73
• LOG S: -4.89
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 0