4-(3-hydroxy-4-methoxyphenyl)-7-(2-oxopyrrolidin-1-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 572080
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12NC(=O)CC(c1ccc(N1C(=O)CCC1)c2)c1cc(c(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1O)C1CC(=O)Nc2c1ccc(c2)N1CCCC1=O
• InChI: InChI=1S/C20H20N2O4/c1-26-18-7-4-12(9-17(18)23)15-11-19(24)21-16-10-13(5-6-14(15)16)22-8-2-3-20(22)25/h4-7,9-10,15,23H,2-3,8,11H2,1H3,(H,21,24)
• InChIKey: ZAYVJNDDIFQFTA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.875485
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8049666
• LogD (pH = 7.4): 1.8035437
• Log P: 1.8049847
• 摩尔折射率: 98.1478 cm^3
• 极化性: 36.879223 Å^3
• 极化表面积: 78.87 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: 2.0
• LOG S: -3.47
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 3