6-fluoro-7-(morpholin-4-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase编号: 311233
• 分子式: C14H13FN2O4
• 平均质量: 292.2624232
• 单一同位素质量: 292.08593513
• SMILES: c1(c(=O)c2c([nH]c1)cc(c(c2)F)N1CCOCC1)C(=O)O
• Canonical SMILES: Fc1cc2c(cc1N1CCOCC1)[nH]cc(c2=O)C(=O)O
• InChI: InChI=1S/C14H13FN2O4/c15-10-5-8-11(16-7-9(13(8)18)14(19)20)6-12(10)17-1-3-21-4-2-17/h5-7H,1-4H2,(H,16,18)(H,19,20)
• InChIKey: AXYKRTOTGYPZRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-7-(morpholin-4-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC传统名: 6-fluoro-7-(morpholin-4-yl)-4-oxo-1H-quinoline-3-carboxylic acid
• 别名: 6-fluoro-7-morpholin-4-yl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

登记号

• CAS号: 420830-23-5
• MDL号: MFCD20502996

理论计算性质

• 质子供体: 2
• LogD (pH = 5.5): 1.3843126
• LogD (pH = 7.4): 0.11046123
• Log P: 1.5694184
• 摩尔折射率: 74.8125 cm^3
• 极化性: 26.726812 Å^3
• 极化表面积: 78.87 Å^2
• 质子受体: 6