8-methyl-4-oxo-N-[1-(pyridin-4-yl)propyl]-1,4-dihydroquinoline-3-carboxamide

• ChemBase编号: 662518
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c1(c(=O)c2c([nH]c1)c(ccc2)C)C(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)c1c[nH]c2c(c1=O)cccc2C
• InChI: InChI=1S/C19H19N3O2/c1-3-16(13-7-9-20-10-8-13)22-19(24)15-11-21-17-12(2)5-4-6-14(17)18(15)23/h4-11,16H,3H2,1-2H3,(H,21,23)(H,22,24)
• InChIKey: WHGFTQIRVOUSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-4-oxo-N-[1-(pyridin-4-yl)propyl]-1,4-dihydroquinoline-3-carboxamide
• IUPAC传统名: 8-methyl-4-oxo-N-[1-(pyridin-4-yl)propyl]-1H-quinoline-3-carboxamide
• 别名: 8-methyl-4-oxo-N-(1-pyridin-4-ylpropyl)-1,4-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.085512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8039482
• LogD (pH = 7.4): 2.8345535
• Log P: 2.913226
• 摩尔折射率: 94.2516 cm^3
• 极化性: 35.098515 Å^3
• 极化表面积: 71.09 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: 3.12
• LOG S: -2.91
• 极化表面积: 74.85 Å^2
• 可自由旋转的化学键: 4