N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide

• ChemBase编号: 450986
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc2c([nH]1)cccc2)C1CCC(CNC(=O)Cn2c(=O)cccc2)CC1
• Canonical SMILES: O=C(Cn1ccccc1=O)NCC1CCC(CC1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C21H24N4O2/c26-19(14-25-12-4-3-7-20(25)27)22-13-15-8-10-16(11-9-15)21-23-17-5-1-2-6-18(17)24-21/h1-7,12,15-16H,8-11,13-14H2,(H,22,26)(H,23,24)
• InChIKey: JQUOQBRZHBSRQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2-oxo-1,2-dihydropyridin-1-yl)acetamide
• IUPAC传统名: N-{[4-(1H-1,3-benzodiazol-2-yl)cyclohexyl]methyl}-2-(2-oxopyridin-1-yl)acetamide
• 别名: N-{[4-(1H-benzimidazol-2-yl)cyclohexyl]methyl}-2-(2-oxopyridin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.403691
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.4879951
• LogD (pH = 7.4): 2.0607786
• Log P: 2.078197
• 摩尔折射率: 104.4959 cm^3
• 极化性: 40.82387 Å^3
• 极化表面积: 78.09 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: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.18
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5