4-(2-chloro-4-fluorophenyl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 762424
• 分子式: C16H13ClFNO2
• 平均质量: 305.7313232
• 单一同位素质量: 305.06188456
• SMILES: c12c(NC(=O)CC1c1c(cc(cc1)F)Cl)cc(c(c2)C)O
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc(cc1Cl)F)C
• InChI: InChI=1S/C16H13ClFNO2/c1-8-4-12-11(10-3-2-9(18)5-13(10)17)6-16(21)19-14(12)7-15(8)20/h2-5,7,11,20H,6H2,1H3,(H,19,21)
• InChIKey: IVDQQHQBKADIIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-4-fluorophenyl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 4-(2-chloro-4-fluorophenyl)-7-hydroxy-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 4-(2-chloro-4-fluorophenyl)-7-hydroxy-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.535388
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8940048
• LogD (pH = 7.4): 3.8908947
• Log P: 3.8940446
• 摩尔折射率: 80.8728 cm^3
• 极化性: 29.857746 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.49
• LOG S: -4.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1