5-bromo-N-(3-chloro-2-methylphenyl)furan-2-carboxamide

• ChemBase编号: 311454
• 分子式: C12H9BrClNO2
• 平均质量: 314.56236
• 单一同位素质量: 312.95051821
• SMILES: c1(C(=O)Nc2c(c(Cl)ccc2)C)oc(cc1)Br
• Canonical SMILES: Brc1ccc(o1)C(=O)Nc1cccc(c1C)Cl
• InChI: InChI=1S/C12H9BrClNO2/c1-7-8(14)3-2-4-9(7)15-12(16)10-5-6-11(13)17-10/h2-6H,1H3,(H,15,16)
• InChIKey: SEORHHLOOYKIQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
• IUPAC传统名: 5-bromo-N-(3-chloro-2-methylphenyl)furan-2-carboxamide
• 别名: 5-bromo-N-(3-chloro-2-methylphenyl)-2-furamide

登记号

• CAS号: 356562-12-4
• MDL号: MFCD01354477

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.711949
• LogD (pH = 7.4): 3.711764
• Log P: 3.7119515
• 摩尔折射率: 71.2332 cm^3
• 极化性: 26.440668 Å^3
• 极化表面积: 42.24 Å^2