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

• ChemBase编号: 351206
• 分子式: C25H30N4O2
• 平均质量: 418.5313
• 单一同位素质量: 418.23687622
• SMILES: c1(=O)n(c2c(n1C1CCCCC1)ccc(c2)C(=O)NCc1c(cncc1)C)CC1CC1
• Canonical SMILES: O=C(c1ccc2c(c1)n(CC1CC1)c(=O)n2C1CCCCC1)NCc1ccncc1C
• InChI: InChI=1S/C25H30N4O2/c1-17-14-26-12-11-20(17)15-27-24(30)19-9-10-22-23(13-19)28(16-18-7-8-18)25(31)29(22)21-5-3-2-4-6-21/h9-14,18,21H,2-8,15-16H2,1H3,(H,27,30)
• InChIKey: UPQLKWMFGCHKAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.21
• LOG S: -5.47
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.6340573
• LogD (pH = 7.4): 3.9044337
• Log P: 3.9097943
• 摩尔折射率: 120.6548 cm^3
• 极化性: 45.845543 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.447604
• 质子受体: 3