4-(3,5-dimethyl-1-benzofuran-2-yl)-7-hydroxy-6-methoxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 753230
• 分子式: C20H19NO4
• 平均质量: 337.36916
• 单一同位素质量: 337.13140809
• SMILES: c1(c(c2c(o1)ccc(c2)C)C)C1c2c(NC(=O)C1)cc(c(c2)OC)O
• Canonical SMILES: COc1cc2c(cc1O)NC(=O)CC2c1oc2c(c1C)cc(cc2)C
• InChI: InChI=1S/C20H19NO4/c1-10-4-5-17-12(6-10)11(2)20(25-17)14-8-19(23)21-15-9-16(22)18(24-3)7-13(14)15/h4-7,9,14,22H,8H2,1-3H3,(H,21,23)
• InChIKey: MUDHBVVRSSCPAH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.613238
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.5041857
• LogD (pH = 7.4): 3.5015874
• Log P: 3.5042188
• 摩尔折射率: 96.1516 cm^3
• 极化性: 36.931873 Å^3
• 极化表面积: 71.7 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: 2
• Log P: 3.59
• LOG S: -4.73
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 2