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

• ChemBase编号: 187356
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: c12c(c3c(cc2CCN(C1C(=O)Nc1ccccc1)C)OCO3)OC
• Canonical SMILES: COc1c2c(CCN(C2C(=O)Nc2ccccc2)C)cc2c1OCO2
• InChI: InChI=1S/C19H20N2O4/c1-21-9-8-12-10-14-17(25-11-24-14)18(23-2)15(12)16(21)19(22)20-13-6-4-3-5-7-13/h3-7,10,16H,8-9,11H2,1-2H3,(H,20,22)
• InChIKey: DSGPKLJXRHWHBT-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164243266
• PubChem CID: 3712281

理论计算性质

• Acid pKa: 13.164923
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0976276
• LogD (pH = 7.4): 2.5346122
• Log P: 2.544335
• 摩尔折射率: 94.2476 cm^3
• 极化性: 36.0319 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