1,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 124799
• 分子式: C12H11NO3
• 平均质量: 217.22064
• 单一同位素质量: 217.07389322
• SMILES: c1(c(=O)c2c(n(c1)C)c(ccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C)c2c(c1=O)cccc2C
• InChI: InChI=1S/C12H11NO3/c1-7-4-3-5-8-10(7)13(2)6-9(11(8)14)12(15)16/h3-6H,1-2H3,(H,15,16)
• InChIKey: DUWPUOLXHAPRIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 1,8-dimethyl-4-oxoquinoline-3-carboxylic acid
• 别名: 1,8-dimethyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162219152
• PubChem CID: 304610

理论计算性质

• Acid pKa: 6.231396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8125945
• LogD (pH = 7.4): 0.69130194
• Log P: 1.8865268
• 摩尔折射率: 60.369 cm^3
• 极化性: 22.048536 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true