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

• ChemBase编号: 200721
• 分子式: C20H22N2O5
• 平均质量: 370.39908
• 单一同位素质量: 370.15287181
• SMILES: c12c(c3c(cc2CCN(C1C(=O)Nc1ccc(cc1)OC)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=O)Nc2ccc(cc2)OC)C)cc2c1OCO2
• InChI: InChI=1S/C20H22N2O5/c1-22-9-8-12-10-15-18(27-11-26-15)19(25-3)16(12)17(22)20(23)21-13-4-6-14(24-2)7-5-13/h4-7,10,17H,8-9,11H2,1-3H3,(H,21,23)
• InChIKey: GEZWLEIRCXXDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164256631
• PubChem CID: 3362838

理论计算性质

• Acid pKa: 13.623382
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9766339
• LogD (pH = 7.4): 2.3781557
• Log P: 2.3866634
• 摩尔折射率: 100.7108 cm^3
• 极化性: 38.563152 Å^3
• 极化表面积: 69.26 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