N-[2-(4-fluoro-2-methoxyphenyl)pyridin-3-yl]-2-methylpropanamide

• ChemBase编号: 775999
• 分子式: C16H17FN2O2
• 平均质量: 288.3167832
• 单一同位素质量: 288.12740601
• SMILES: c1(c2c(NC(=O)C(C)C)cccn2)c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1ncccc1NC(=O)C(C)C
• InChI: InChI=1S/C16H17FN2O2/c1-10(2)16(20)19-13-5-4-8-18-15(13)12-7-6-11(17)9-14(12)21-3/h4-10H,1-3H3,(H,19,20)
• InChIKey: ZVALCLKPLGJKFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluoro-2-methoxyphenyl)pyridin-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[2-(4-fluoro-2-methoxyphenyl)pyridin-3-yl]-2-methylpropanamide
• 别名: N-[2-(4-fluoro-2-methoxyphenyl)pyridin-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.250871
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.252214
• LogD (pH = 7.4): 3.2548723
• Log P: 3.2549121
• 摩尔折射率: 79.4093 cm^3
• 极化性: 31.11079 Å^3
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.08
• 极化表面积: 51.22 Å^2
• 可自由旋转的化学键: 4