N-[5-(2-fluoro-6-methoxyphenyl)-6-methylpyridin-2-yl]propanamide

• ChemBase编号: 851712
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: c1(c2c(nc(NC(=O)CC)cc2)C)c(F)cccc1OC
• Canonical SMILES: CCC(=O)Nc1ccc(c(n1)C)c1c(F)cccc1OC
• InChI: InChI=1S/C16H17FN2O2/c1-4-15(20)19-14-9-8-11(10(2)18-14)16-12(17)6-5-7-13(16)21-3/h5-9H,4H2,1-3H3,(H,18,19,20)
• InChIKey: XURPDNZJYDJCIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[5-(2-fluoro-6-methoxyphenyl)-6-methylpyridin-2-yl]propanamide
• IUPAC传统名: N-[5-(2-fluoro-6-methoxyphenyl)-6-methylpyridin-2-yl]propanamide
• 别名: N-[5-(2-fluoro-6-methoxyphenyl)-6-methylpyridin-2-yl]propanamide

理论计算性质

JChem

• LogD (pH = 5.5): 3.03238
• LogD (pH = 7.4): 3.0516422
• Log P: 3.0519032
• 摩尔折射率: 80.1118 cm^3
• 极化性: 31.037666 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 12.057919
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 3.93
• LOG S: -4.66
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 1