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

• ChemBase编号: 716783
• 分子式: C21H20N2O3
• 平均质量: 348.3951
• 单一同位素质量: 348.14739251
• SMILES: n1(c(cc(=O)c2c1cccc2)C)CC(=O)N1Cc2c(C(C1)O)cccc2
• Canonical SMILES: O=C(N1CC(O)c2c(C1)cccc2)Cn1c(C)cc(=O)c2c1cccc2
• InChI: InChI=1S/C21H20N2O3/c1-14-10-19(24)17-8-4-5-9-18(17)23(14)13-21(26)22-11-15-6-2-3-7-16(15)20(25)12-22/h2-10,20,25H,11-13H2,1H3
• InChIKey: MNIRXODHEDVCDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.034155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9516923
• LogD (pH = 7.4): 1.9516933
• Log P: 1.9516934
• 摩尔折射率: 101.9025 cm^3
• 极化性: 37.801556 Å^3
• 极化表面积: 60.85 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: 3
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.51
• 极化表面积: 62.54 Å^2
• 可自由旋转的化学键: 2