4-(4-fluoro-2-hydroxyphenyl)-5,7-dimethoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 555716
• 分子式: C17H16FNO4
• 平均质量: 317.3116432
• 单一同位素质量: 317.10633622
• SMILES: c12C(c3c(cc(cc3)F)O)CC(=O)Nc1cc(cc2OC)OC
• Canonical SMILES: COc1cc(OC)c2c(c1)NC(=O)CC2c1ccc(cc1O)F
• InChI: InChI=1S/C17H16FNO4/c1-22-10-6-13-17(15(7-10)23-2)12(8-16(21)19-13)11-4-3-9(18)5-14(11)20/h3-7,12,20H,8H2,1-2H3,(H,19,21)
• InChIKey: DZFKONZMYCPISF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.326203
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4605927
• LogD (pH = 7.4): 2.4129353
• Log P: 2.461236
• 摩尔折射率: 83.9532 cm^3
• 极化性: 31.266582 Å^3
• 极化表面积: 67.79 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: 4
• 质子供体: 2
• Log P: 2.53
• LOG S: -3.09
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3