4-(2-chloro-3,4-dimethoxyphenyl)-7-hydroxy-6-methyl-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 460957
• 分子式: C18H18ClNO4
• 平均质量: 347.79282
• 单一同位素质量: 347.09243574
• SMILES: C1(c2c(NC(=O)C1)cc(c(c2)C)O)c1c(c(c(cc1)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ccc(c1Cl)C1CC(=O)Nc2c1cc(C)c(c2)O
• InChI: InChI=1S/C18H18ClNO4/c1-9-6-12-11(7-16(22)20-13(12)8-14(9)21)10-4-5-15(23-2)18(24-3)17(10)19/h4-6,8,11,21H,7H2,1-3H3,(H,20,22)
• InChIKey: TZEKXBVCNWOTOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.535387
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.4359603
• LogD (pH = 7.4): 3.4328504
• Log P: 3.436
• 摩尔折射率: 93.5828 cm^3
• 极化性: 35.241028 Å^3
• 极化表面积: 67.79 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: 2.85
• LOG S: -4.17
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 3