4-(3-fluoro-2,4-dimethylphenyl)-7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 854515
• 分子式: C17H16FNO2
• 平均质量: 285.3128432
• 单一同位素质量: 285.11650698
• SMILES: C1(c2c(c(c(cc2)C)F)C)c2c(NC(=O)C1)cc(cc2)O
• Canonical SMILES: Oc1ccc2c(c1)NC(=O)CC2c1ccc(c(c1C)F)C
• InChI: InChI=1S/C17H16FNO2/c1-9-3-5-12(10(2)17(9)18)14-8-16(21)19-15-7-11(20)4-6-13(14)15/h3-7,14,20H,8H2,1-2H3,(H,19,21)
• InChIKey: KKRMVPKTYCIMEX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.201083
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8033354
• LogD (pH = 7.4): 3.796651
• Log P: 3.8034213
• 摩尔折射率: 81.1092 cm^3
• 极化性: 29.706509 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: 3.28
• LOG S: -4.08
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1