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

• ChemBase编号: 181724
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: N1=C(c2c(C(C1=O)CC(=O)Nc1ccccc1)cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2C(CC(=O)Nc3ccccc3)C(=O)N=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/h4-10,16H,11H2,1-3H3,(H,22,23)
• InChIKey: WRKBMNWKRVLMFS-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164237634
• PubChem CID: 3764225

理论计算性质

• Acid pKa: 11.648961
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7274259
• LogD (pH = 7.4): 1.727402
• Log P: 1.7274264
• 摩尔折射率: 98.5923 cm^3
• 极化性: 37.26799 Å^3
• 极化表面积: 76.99 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