4-oxo-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 847079
• 分子式: C18H17N3O3
• 平均质量: 323.34588
• 单一同位素质量: 323.12699142
• SMILES: c1([nH]c2c(c(=O)c1)cccc2)C(=O)NCCCn1c(=O)cccc1
• Canonical SMILES: O=C(c1cc(=O)c2c([nH]1)cccc2)NCCCn1ccccc1=O
• InChI: InChI=1S/C18H17N3O3/c22-16-12-15(20-14-7-2-1-6-13(14)16)18(24)19-9-5-11-21-10-4-3-8-17(21)23/h1-4,6-8,10,12H,5,9,11H2,(H,19,24)(H,20,22)
• InChIKey: WAHIHZIBNLZTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[3-(2-oxo-1,2-dihydropyridin-1-yl)propyl]-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: 4-oxo-N-[3-(2-oxopyridin-1-yl)propyl]-1H-quinoline-2-carboxamide
• 别名: 4-oxo-N-[3-(2-oxopyridin-1(2H)-yl)propyl]-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.355059
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1226819
• LogD (pH = 7.4): 1.0799752
• Log P: 1.1232626
• 摩尔折射率: 94.8813 cm^3
• 极化性: 33.859737 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.39
• LOG S: -2.75
• 极化表面积: 83.96 Å^2
• 可自由旋转的化学键: 5