4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 355750
• 分子式: C17H14FNO5
• 平均质量: 331.2951632
• 单一同位素质量: 331.08560077
• SMILES: c1(cc2c(NC(=O)CC2c2cc(c(cc2)F)OC)cc1O)C(=O)O
• Canonical SMILES: COc1cc(ccc1F)C1CC(=O)Nc2c1cc(C(=O)O)c(c2)O
• InChI: InChI=1S/C17H14FNO5/c1-24-15-4-8(2-3-12(15)18)9-6-16(21)19-13-7-14(20)11(17(22)23)5-10(9)13/h2-5,7,9,20H,6H2,1H3,(H,19,21)(H,22,23)
• InChIKey: HFYBNDVQHGJSKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC传统名: 4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• 别名: 4-(4-fluoro-3-methoxyphenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.838587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.31931925
• LogD (pH = 7.4): -0.5644062
• Log P: 2.92649
• 摩尔折射率: 84.7462 cm^3
• 极化性: 31.14842 Å^3
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.99
• LOG S: -4.17
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 3