N-[2-(1H-imidazol-4-yl)ethyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 639355
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)C)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: Cc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCCc1c[nH]cn1
• InChI: InChI=1S/C16H16N4O2/c1-10-2-3-14-12(6-10)13(7-15(21)20-14)16(22)18-5-4-11-8-17-9-19-11/h2-3,6-9H,4-5H2,1H3,(H,17,19)(H,18,22)(H,20,21)
• InChIKey: ZRRPWPUZSQFEBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-imidazol-4-yl)ethyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(1H-imidazol-4-yl)ethyl]-6-methyl-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(1H-imidazol-4-yl)ethyl]-6-methyl-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.986087
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.15377335
• LogD (pH = 7.4): 0.8908454
• Log P: 0.9428721
• 摩尔折射率: 84.7831 cm^3
• 极化性: 31.058365 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 0.22
• LOG S: -2.86
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4