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

• ChemBase编号: 308548
• 分子式: C10H13FN2O
• 平均质量: 196.2214232
• 单一同位素质量: 196.10119127
• SMILES: c1(NC(=O)CCN)cc(ccc1C)F
• Canonical SMILES: Cc1ccc(cc1NC(=O)CCN)F
• InChI: InChI=1S/C10H13FN2O/c1-7-2-3-8(11)6-9(7)13-10(14)4-5-12/h2-3,6H,4-5,12H2,1H3,(H,13,14)
• InChIKey: IQGHPTVPSYIDBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-N-(5-fluoro-2-methylphenyl)propanamide
• IUPAC传统名: 3-amino-N-(5-fluoro-2-methylphenyl)propanamide
• 别名: N~1~-(5-fluoro-2-methylphenyl)-beta-alaninamide

登记号

• CAS号: 954253-50-0
• MDL号: MFCD09737311

理论计算性质

• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.7540625
• LogD (pH = 7.4): -0.5312303
• Log P: 1.1799624
• 摩尔折射率: 54.2377 cm^3
• 极化性: 20.014145 Å^3
• 极化表面积: 55.12 Å^2