N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 503732
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(C(=O)N(C(c2c(cc(cc2)OC)OC)C)C)c2c(c(=O)[nH]c1)cccc2
• Canonical SMILES: COc1cc(OC)ccc1C(N(C(=O)c1c[nH]c(=O)c2c1cccc2)C)C
• InChI: InChI=1S/C21H22N2O4/c1-13(15-10-9-14(26-3)11-19(15)27-4)23(2)21(25)18-12-22-20(24)17-8-6-5-7-16(17)18/h5-13H,1-4H3,(H,22,24)
• InChIKey: QLRBBFZOELCLFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-2H-isoquinoline-4-carboxamide
• 别名: N-[1-(2,4-dimethoxyphenyl)ethyl]-N-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.581834
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2814314
• LogD (pH = 7.4): 2.2814066
• Log P: 2.2814322
• 摩尔折射率: 103.0084 cm^3
• 极化性: 39.14268 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.89
• LOG S: -3.49
• 极化表面积: 71.63 Å^2
• 可自由旋转的化学键: 5