3-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6-methoxy-1,2-dihydroquinolin-2-one

• ChemBase编号: 777350
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: c1(c(=O)[nH]c2c(c1)cc(cc2)OC)CN1Cc2c(C(C1)O)cccc2
• Canonical SMILES: COc1ccc2c(c1)cc(c(=O)[nH]2)CN1CC(O)c2c(C1)cccc2
• InChI: InChI=1S/C20H20N2O3/c1-25-16-6-7-18-14(9-16)8-15(20(24)21-18)11-22-10-13-4-2-3-5-17(13)19(23)12-22/h2-9,19,23H,10-12H2,1H3,(H,21,24)
• InChIKey: CEFJCIHKARBJAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4-hydroxy-1,2,3,4-tetrahydroisoquinolin-2-yl)methyl]-6-methoxy-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6-methoxy-1H-quinolin-2-one
• 别名: 3-[(4-hydroxy-3,4-dihydroisoquinolin-2(1H)-yl)methyl]-6-methoxyquinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.762023
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.14277928
• LogD (pH = 7.4): 1.7690865
• Log P: 2.1083624
• 摩尔折射率: 98.7307 cm^3
• 极化性: 37.034805 Å^3
• 极化表面积: 61.8 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: 2.36
• LOG S: -2.96
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 3