7-hydroxy-4-(2-hydroxy-6-methoxyquinolin-3-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 681969
• 分子式: C20H18N2O4
• 平均质量: 350.36792
• 单一同位素质量: 350.12665707
• SMILES: C1(c2c(NC(=O)C1)cc(c(c2)C)O)c1c(nc2c(c1)cc(cc2)OC)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)O)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C20H18N2O4/c1-10-5-14-13(8-19(24)21-17(14)9-18(10)23)15-7-11-6-12(26-2)3-4-16(11)22-20(15)25/h3-7,9,13,23H,8H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: CMFXDKOWCJYKJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(2-hydroxy-6-methoxyquinolin-3-yl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-(2-hydroxy-6-methoxyquinolin-3-yl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 2,7'-dihydroxy-6-methoxy-6'-methyl-3',4'-dihydro-3,4'-biquinolin-2'(1'H)-one

理论计算性质

JChem

• Acid pKa: 9.530004
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.43806
• LogD (pH = 7.4): 3.4349835
• Log P: 3.4381735
• 摩尔折射率: 98.5305 cm^3
• 极化性: 38.009987 Å^3
• 极化表面积: 91.68 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: 5
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.25
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 2