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

• ChemBase编号: 222670
• 分子式: C25H24N2O4
• 平均质量: 416.46906
• 单一同位素质量: 416.17360726
• SMILES: c1(c2c(c(c3c1CCN(C3)C)OC)OCO2)NC(=O)c1ccc(cc1)c1ccccc1
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N2O4/c1-27-13-12-19-20(14-27)22(29-2)24-23(30-15-31-24)21(19)26-25(28)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,26,28)
• InChIKey: GEGMCGWXWZZODT-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}-4-phenylbenzamide
• IUPAC传统名: N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-phenylbenzamide

登记号

• PubChem SID: 164278580
• PubChem CID: 39378367

理论计算性质

• Acid pKa: 10.488775
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9273658
• LogD (pH = 7.4): 4.0784745
• Log P: 4.1592035
• 摩尔折射率: 120.8101 cm^3
• 极化性: 46.954815 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: Rare Derivatives of Natural Compounds