5,7-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 124990
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c1(c(=O)c2c([nH]c1)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C12H11NO3/c1-6-3-7(2)10-9(4-6)13-5-8(11(10)14)12(15)16/h3-5H,1-2H3,(H,13,14)(H,15,16)
• InChIKey: OSORQRJBQWVNLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,7-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 5,7-dimethyl-4-oxo-1H-quinoline-3-carboxylic acid
• 别名: 5,7-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162219343
• PubChem CID: 3944703

理论计算性质

• Acid pKa: 6.117195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4717774
• LogD (pH = 7.4): 1.3760993
• Log P: 2.5640159
• 摩尔折射率: 61.1754 cm^3
• 极化性: 21.975393 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true