2-amino-N-(5-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 308486
• 分子式: C10H13FN2O
• 平均质量: 196.2214232
• 单一同位素质量: 196.10119127
• SMILES: N(C(=O)C(N)C)c1cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=O)C(N)C)F
• InChI: InChI=1S/C10H13FN2O/c1-6-3-4-8(11)5-9(6)13-10(14)7(2)12/h3-5,7H,12H2,1-2H3,(H,13,14)
• InChIKey: LRLANKZFVCBTMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 2-amino-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: N~1~-(5-fluoro-2-methylphenyl)alaninamide

登记号

• CAS号: 1103946-71-9
• MDL号: MFCD09929526

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.0420309
• LogD (pH = 7.4): 0.62665576
• Log P: 1.5117139
• 摩尔折射率: 54.0322 cm^3
• 极化性: 20.014011 Å^3
• 极化表面积: 55.12 Å^2