7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 688718
• 分子式: C17H17NO4
• 平均质量: 299.32118
• 单一同位素质量: 299.11575803
• SMILES: c12C(c3c(ccc(c3)OC)O)CC(=O)Nc1cc(c(c2)C)O
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1cc(C)c(c2)O)O
• InChI: InChI=1S/C17H17NO4/c1-9-5-12-11(7-17(21)18-14(12)8-16(9)20)13-6-10(22-2)3-4-15(13)19/h3-6,8,11,19-20H,7H2,1-2H3,(H,18,21)
• InChIKey: ZBVIXVPORQIDDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-hydroxy-4-(2-hydroxy-5-methoxyphenyl)-6-methyl-3,4-dihydroquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.307949
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.6859941
• LogD (pH = 7.4): 2.6807408
• Log P: 2.6860614
• 摩尔折射率: 84.2957 cm^3
• 极化性: 31.409018 Å^3
• 极化表面积: 78.79 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: 4
• 质子供体: 3
• Log P: 1.87
• LOG S: -2.4
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 2