6-fluoro-4-oxo-1-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 123988
• 分子式: C13H12FNO3
• 平均质量: 249.2376832
• 单一同位素质量: 249.08012147
• SMILES: c1(c(=O)c2c(n(c1)C(C)C)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(=O)c(cn2C(C)C)C(=O)O
• InChI: InChI=1S/C13H12FNO3/c1-7(2)15-6-10(13(17)18)12(16)9-5-8(14)3-4-11(9)15/h3-7H,1-2H3,(H,17,18)
• InChIKey: DXGLTOQMXYPAQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-oxo-1-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 6-fluoro-1-isopropyl-4-oxoquinoline-3-carboxylic acid
• 别名: 6-fluoro-1-isopropyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• PubChem SID: 162218341
• PubChem CID: 17609278

理论计算性质

• Acid pKa: 6.023263
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1753697
• LogD (pH = 7.4): 0.8976269
• Log P: 2.2891903
• 摩尔折射率: 64.7116 cm^3
• 极化性: 23.691202 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