4-methoxy-6-methyl-N-(2-methylphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide

• ChemBase编号: 186626
• 分子式: C20H22N2O4
• 平均质量: 354.39968
• 单一同位素质量: 354.15795719
• SMILES: c12c(c3c(cc2CCN(C1C(=O)Nc1c(C)cccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=O)Nc2ccccc2C)C)cc2c1OCO2
• InChI: InChI=1S/C20H22N2O4/c1-12-6-4-5-7-14(12)21-20(23)17-16-13(8-9-22(17)2)10-15-18(19(16)24-3)26-11-25-15/h4-7,10,17H,8-9,11H2,1-3H3,(H,21,23)
• InChIKey: TXAWDFSFBLIRAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methoxy-6-methyl-N-(2-methylphenyl)-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide
• IUPAC传统名: 4-methoxy-6-methyl-N-(2-methylphenyl)-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-5-carboxamide

登记号

• PubChem SID: 164242536
• PubChem CID: 3839431

理论计算性质

• Acid pKa: 13.287698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6123025
• LogD (pH = 7.4): 3.048077
• Log P: 3.0577562
• 摩尔折射率: 99.2888 cm^3
• 极化性: 37.794823 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 3
• 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