N-(4-iodo-2-methylphenyl)pyridine-3-carboxamide

• ChemBase编号: 310756
• 分子式: C13H11IN2O
• 平均质量: 338.14371
• 单一同位素质量: 337.99161098
• SMILES: C(=O)(Nc1c(cc(cc1)I)C)c1cnccc1
• Canonical SMILES: Ic1ccc(c(c1)C)NC(=O)c1cccnc1
• InChI: InChI=1S/C13H11IN2O/c1-9-7-11(14)4-5-12(9)16-13(17)10-3-2-6-15-8-10/h2-8H,1H3,(H,16,17)
• InChIKey: GJIODWMWVXVWQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-iodo-2-methylphenyl)pyridine-3-carboxamide
• IUPAC传统名: N-(4-iodo-2-methylphenyl)pyridine-3-carboxamide
• 别名: N-(4-iodo-2-methylphenyl)nicotinamide

登记号

• CAS号: 319428-83-6
• MDL号: MFCD00783702

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2858815
• LogD (pH = 7.4): 3.2897732
• Log P: 3.289824
• 摩尔折射率: 77.8383 cm^3
• 极化性: 28.892387 Å^3
• 极化表面积: 41.99 Å^2