4-(3-chloro-5-fluoro-4-methoxyphenyl)-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 686658
• 分子式: C16H13ClFNO3
• 平均质量: 321.7307232
• 单一同位素质量: 321.05679918
• SMILES: c12NC(=O)CC(c3cc(c(c(c3)Cl)OC)F)c1ccc(c2)O
• Canonical SMILES: COc1c(F)cc(cc1Cl)C1CC(=O)Nc2c1ccc(c2)O
• InChI: InChI=1S/C16H13ClFNO3/c1-22-16-12(17)4-8(5-13(16)18)11-7-15(21)19-14-6-9(20)2-3-10(11)14/h2-6,11,20H,7H2,1H3,(H,19,21)
• InChIKey: ZGDRSUTYOQEMHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-7-hydroxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(3-chloro-5-fluoro-4-methoxyphenyl)-7-hydroxy-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.201089
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.222866
• LogD (pH = 7.4): 3.2161815
• Log P: 3.222952
• 摩尔折射率: 82.2948 cm^3
• 极化性: 30.667854 Å^3
• 极化表面积: 58.56 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: 3
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.87
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 2