N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

• ChemBase编号: 743675
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(c(=O)n(c2c(c1)CCCC2)C)C(=O)NCCc1nc2c([nH]1)cccc2
• Canonical SMILES: Cn1c2CCCCc2cc(c1=O)C(=O)NCCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C20H22N4O2/c1-24-17-9-5-2-6-13(17)12-14(20(24)26)19(25)21-11-10-18-22-15-7-3-4-8-16(15)23-18/h3-4,7-8,12H,2,5-6,9-11H2,1H3,(H,21,25)(H,22,23)
• InChIKey: COIGOSCXGGEODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-1-methyl-2-oxo-5,6,7,8-tetrahydroquinoline-3-carboxamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-1-methyl-2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.805664
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2875177
• LogD (pH = 7.4): 1.5103784
• Log P: 1.5142242
• 摩尔折射率: 100.7086 cm^3
• 极化性: 39.060486 Å^3
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.8
• LOG S: -3.29
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4