N-[3-(dimethylamino)propyl]-N,2-dimethyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

• ChemBase编号: 486520
• 分子式: C17H23N3O2
• 平均质量: 301.38342
• 单一同位素质量: 301.17902699
• SMILES: c12c(C(=O)N(CCCN(C)C)C)cccc1c(=O)cc([nH]2)C
• Canonical SMILES: CN(CCCN(C(=O)c1cccc2c1[nH]c(C)cc2=O)C)C
• InChI: InChI=1S/C17H23N3O2/c1-12-11-15(21)13-7-5-8-14(16(13)18-12)17(22)20(4)10-6-9-19(2)3/h5,7-8,11H,6,9-10H2,1-4H3,(H,18,21)
• InChIKey: TXPODYMTDKTRCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethylamino)propyl]-N,2-dimethyl-4-oxo-1,4-dihydroquinoline-8-carboxamide
• IUPAC传统名: N-[3-(dimethylamino)propyl]-N,2-dimethyl-4-oxo-1H-quinoline-8-carboxamide
• 别名: N-[3-(dimethylamino)propyl]-N,2-dimethyl-4-oxo-1,4-dihydroquinoline-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.713478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4247645
• LogD (pH = 7.4): 0.30639762
• Log P: 1.5285994
• 摩尔折射率: 92.5941 cm^3
• 极化性: 33.31811 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 3.07
• LOG S: -4.02
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 5