1-cyclohexyl-3-(cyclopropylmethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 381706
• 分子式: C23H29N5O2
• 平均质量: 407.50866
• 单一同位素质量: 407.23212519
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1n(ccn1)C)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1nccn1C
• InChI: InChI=1S/C23H29N5O2/c1-26-12-11-24-21(26)14-25-22(29)17-9-10-19-20(13-17)27(15-16-7-8-16)23(30)28(19)18-5-3-2-4-6-18/h9-13,16,18H,2-8,14-15H2,1H3,(H,25,29)
• InChIKey: GVISZZACXDEFGQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.407348
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2405627
• LogD (pH = 7.4): 2.7745192
• Log P: 2.792418
• 摩尔折射率: 114.949 cm^3
• 极化性: 43.5674 Å^3
• 极化表面积: 70.47 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: 1
• Log P: 2.95
• LOG S: -6.05
• 极化表面积: 73.85 Å^2
• 可自由旋转的化学键: 6