2-(6,7-dimethoxy-1-methyl-3-oxo-2,3-dihydroisoquinolin-4-yl)-N-phenylacetamide

• ChemBase编号: 187775
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: c12c(cc(c(c2)OC)OC)c([nH]c(=O)c1CC(=O)Nc1ccccc1)C
• Canonical SMILES: COc1cc2c(CC(=O)Nc3ccccc3)c(=O)[nH]c(c2cc1OC)C
• InChI: InChI=1S/C20H20N2O4/c1-12-14-9-17(25-2)18(26-3)10-15(14)16(20(24)21-12)11-19(23)22-13-7-5-4-6-8-13/h4-10H,11H2,1-3H3,(H,21,24)(H,22,23)
• InChIKey: WFVPAXYBMBNOOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6,7-dimethoxy-1-methyl-3-oxo-2,3-dihydroisoquinolin-4-yl)-N-phenylacetamide
• IUPAC传统名: 2-(6,7-dimethoxy-1-methyl-3-oxo-2H-isoquinolin-4-yl)-N-phenylacetamide

登记号

• PubChem SID: 164243685
• PubChem CID: 1070596

理论计算性质

• Acid pKa: 10.614892
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.789029
• LogD (pH = 7.4): 0.7887779
• Log P: 0.7890322
• 摩尔折射率: 104.2492 cm^3
• 极化性: 37.482414 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds