4-(3-chloro-5-fluorophenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

• ChemBase编号: 650478
• 分子式: C16H11ClFNO4
• 平均质量: 335.7142432
• 单一同位素质量: 335.03606374
• SMILES: c1(cc2c(NC(=O)CC2c2cc(cc(c2)Cl)F)cc1O)C(=O)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1cc(F)cc(c1)Cl)C(=O)O
• InChI: InChI=1S/C16H11ClFNO4/c17-8-1-7(2-9(18)3-8)10-5-15(21)19-13-6-14(20)12(16(22)23)4-11(10)13/h1-4,6,10,20H,5H2,(H,19,21)(H,22,23)
• InChIKey: WFTKSLLZIIBUML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluorophenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid
• IUPAC传统名: 4-(3-chloro-5-fluorophenyl)-7-hydroxy-2-oxo-3,4-dihydro-1H-quinoline-6-carboxylic acid
• 别名: 4-(3-chloro-5-fluorophenyl)-7-hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8385863
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0810347
• LogD (pH = 7.4): 0.1973097
• Log P: 3.6882062
• 摩尔折射率: 83.0878 cm^3
• 极化性: 30.541698 Å^3
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 3.84
• LOG S: -4.93
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 2