5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)furan-2-carboxamide

• ChemBase编号: 311076
• 分子式: C13H11BrClNO4
• 平均质量: 360.58774
• 单一同位素质量: 358.95599752
• SMILES: c1(C(=O)Nc2cc(c(cc2OC)Cl)OC)oc(cc1)Br
• Canonical SMILES: COc1cc(Cl)c(cc1NC(=O)c1ccc(o1)Br)OC
• InChI: InChI=1S/C13H11BrClNO4/c1-18-10-6-8(11(19-2)5-7(10)15)16-13(17)9-3-4-12(14)20-9/h3-6H,1-2H3,(H,16,17)
• InChIKey: LPIWYXBQNUZQQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)furan-2-carboxamide
• IUPAC传统名: 5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)furan-2-carboxamide
• 别名: 5-bromo-N-(4-chloro-2,5-dimethoxyphenyl)-2-furamide

登记号

• CAS号: 314022-39-4
• MDL号: MFCD00783393

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.883178
• LogD (pH = 7.4): 2.8824394
• Log P: 2.8831875
• 摩尔折射率: 79.1184 cm^3
• 极化性: 29.850576 Å^3
• 极化表面积: 60.7 Å^2