N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzamide

• ChemBase编号: 217546
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12c(c(c3c(c1OC)OCO3)CNC(=O)c1ccccc1)CCN(C2)C
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C20H22N2O4/c1-22-9-8-14-15(10-21-20(23)13-6-4-3-5-7-13)18-19(26-12-25-18)17(24-2)16(14)11-22/h3-7H,8-12H2,1-2H3,(H,21,23)
• InChIKey: XWQJEBPLPSCFIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzamide
• IUPAC传统名: N-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}methyl)benzamide

登记号

• PubChem SID: 164273456
• PubChem CID: 8016818

理论计算性质

• Acid pKa: 14.919604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6328575
• LogD (pH = 7.4): 2.0491145
• Log P: 2.2188828
• 摩尔折射率: 98.7281 cm^3
• 极化性: 37.664017 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 4
• 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