N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 440317
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(=O)cc(cc1C)C)NC(=O)C1c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2C(C1)C(=O)Nn1c(C)cc(cc1=O)C
• InChI: InChI=1S/C17H17N3O3/c1-10-7-11(2)20(16(22)8-10)19-17(23)13-9-15(21)18-14-6-4-3-5-12(13)14/h3-8,13H,9H2,1-2H3,(H,18,21)(H,19,23)
• InChIKey: INXFUKSYYBSZMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-2-oxo-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-2-oxo-1,2,3,4-tetrahydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.829857
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8355376
• LogD (pH = 7.4): 0.8341285
• Log P: 0.8355556
• 摩尔折射率: 88.7944 cm^3
• 极化性: 32.27363 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.8
• LOG S: -2.15
• 极化表面积: 80.2 Å^2
• 可自由旋转的化学键: 2