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

• ChemBase编号: 793706
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(C(=O)N(CC)C)c2)CC1CC1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)C
• InChI: InChI=1S/C21H29N3O2/c1-3-22(2)20(25)16-11-12-18-19(13-16)23(14-15-9-10-15)21(26)24(18)17-7-5-4-6-8-17/h11-13,15,17H,3-10,14H2,1-2H3
• InChIKey: NNILNMKMXSDAHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.4700563
• LogD (pH = 7.4): 3.4700563
• Log P: 3.4700563
• 摩尔折射率: 102.8032 cm^3
• 极化性: 39.072044 Å^3
• 极化表面积: 43.86 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: 0
• Log P: 3.27
• LOG S: -5.41
• 极化表面积: 47.24 Å^2
• 可自由旋转的化学键: 5