1-cyclohexyl-3-(cyclopropylmethyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 703710
• 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)NCc1nc(c[nH]1)C)CC1CC1
• Canonical SMILES: Cc1c[nH]c(n1)CNC(=O)c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1
• InChI: InChI=1S/C23H29N5O2/c1-15-12-24-21(26-15)13-25-22(29)17-9-10-19-20(11-17)27(14-16-7-8-16)23(30)28(19)18-5-3-2-4-6-18/h9-12,16,18H,2-8,13-14H2,1H3,(H,24,26)(H,25,29)
• InChIKey: NSFKZMXCXHLHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(4-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-[(4-methyl-1H-imidazol-2-yl)methyl]-2-oxo-1,3-benzodiazole-5-carboxamide
• 别名: 1-cyclohexyl-3-(cyclopropylmethyl)-N-[(4-methyl-1H-imidazol-2-yl)methyl]-2-oxo-2,3-dihydro-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.862738
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0678742
• LogD (pH = 7.4): 2.6806602
• Log P: 2.700112
• 摩尔折射率: 114.6438 cm^3
• 极化性: 43.572227 Å^3
• 极化表面积: 81.33 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: 3.17
• LOG S: -6.05
• 极化表面积: 84.71 Å^2
• 可自由旋转的化学键: 6