N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 645052
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: N1C(=O)CC(c2c1cccc2)C(=O)NCc1c(nccc1)N(CC)CC
• Canonical SMILES: CCN(c1ncccc1CNC(=O)C1CC(=O)Nc2c1cccc2)CC
• InChI: InChI=1S/C20H24N4O2/c1-3-24(4-2)19-14(8-7-11-21-19)13-22-20(26)16-12-18(25)23-17-10-6-5-9-15(16)17/h5-11,16H,3-4,12-13H2,1-2H3,(H,22,26)(H,23,25)
• InChIKey: KRNNKVVYLSHXAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-{[2-(diethylamino)pyridin-3-yl]methyl}-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.697531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3771589
• LogD (pH = 7.4): 2.0542958
• Log P: 2.0790148
• 摩尔折射率: 103.8397 cm^3
• 极化性: 38.40652 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.72
• LOG S: -3.24
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6