1-ethyl-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid

• ChemBase编号: 119877
• 分子式: C13H13NO3
• 平均质量: 231.24722
• 单一同位素质量: 231.08954328
• SMILES: n1(c2c(c(=O)cc1C)cc(C(=O)O)cc2)CC
• Canonical SMILES: CCn1c(C)cc(=O)c2c1ccc(c2)C(=O)O
• InChI: InChI=1S/C13H13NO3/c1-3-14-8(2)6-12(15)10-7-9(13(16)17)4-5-11(10)14/h4-7H,3H2,1-2H3,(H,16,17)
• InChIKey: CWKGVZVNNYIWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid
• IUPAC传统名: 1-ethyl-2-methyl-4-oxoquinoline-6-carboxylic acid
• 别名: 1-ethyl-2-methyl-4-oxo-1,4-dihydroquinoline-6-carboxylic acid

登记号

• PubChem SID: 162108014
• PubChem CID: 28284198

理论计算性质

• Acid pKa: 4.1237597
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6105102
• LogD (pH = 7.4): -1.0819974
• Log P: 2.002326
• 摩尔折射率: 67.0774 cm^3
• 极化性: 23.930805 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true