7-hydroxy-6-methyl-4-(4-methyl-2-oxo-2H-chromen-7-yl)-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 674724
• 分子式: C20H17NO4
• 平均质量: 335.35328
• 单一同位素质量: 335.11575803
• SMILES: c12c(C(c3cc4oc(=O)cc(c4cc3)C)CC(=O)N1)cc(c(c2)O)C
• Canonical SMILES: O=C1Nc2cc(O)c(cc2C(C1)c1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C20H17NO4/c1-10-6-20(24)25-18-7-12(3-4-13(10)18)14-8-19(23)21-16-9-17(22)11(2)5-15(14)16/h3-7,9,14,22H,8H2,1-2H3,(H,21,23)
• InChIKey: OQOJJJCLIIEJMQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535423
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2567666
• LogD (pH = 7.4): 3.2536569
• Log P: 3.2568064
• 摩尔折射率: 95.6242 cm^3
• 极化性: 35.491825 Å^3
• 极化表面积: 75.63 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: 4
• 质子供体: 2
• Log P: 2.4
• LOG S: -3.7
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 1