N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide

• ChemBase编号: 224848
• 分子式: C21H22N2O4
• 平均质量: 366.41038
• 单一同位素质量: 366.15795719
• SMILES: c1(cn(c(=O)c2c1cccc2)C)C(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)c2cn(C)c(=O)c3c2cccc3)ccc1OC
• InChI: InChI=1S/C21H22N2O4/c1-23-13-17(15-6-4-5-7-16(15)21(23)25)20(24)22-11-10-14-8-9-18(26-2)19(12-14)27-3/h4-9,12-13H,10-11H2,1-3H3,(H,22,24)
• InChIKey: OSOUAXDDGINVBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-oxo-1,2-dihydroisoquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-1-oxoisoquinoline-4-carboxamide

登记号

• PubChem SID: 164280758
• PubChem CID: 20969382

理论计算性质

• Acid pKa: 14.997936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.153492
• LogD (pH = 7.4): 2.153518
• Log P: 2.1535182
• 摩尔折射率: 103.3446 cm^3
• 极化性: 39.146217 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds