N-[2-(2-fluoro-5-methylphenyl)pyridin-3-yl]-2-methylpropanamide

• ChemBase编号: 559523
• 分子式: C16H17FN2O
• 平均质量: 272.3173832
• 单一同位素质量: 272.13249139
• SMILES: c1(c2c(NC(=O)C(C)C)cccn2)c(ccc(c1)C)F
• Canonical SMILES: O=C(C(C)C)Nc1cccnc1c1cc(C)ccc1F
• InChI: InChI=1S/C16H17FN2O/c1-10(2)16(20)19-14-5-4-8-18-15(14)12-9-11(3)6-7-13(12)17/h4-10H,1-3H3,(H,19,20)
• InChIKey: DRRCMRDANKTLBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-fluoro-5-methylphenyl)pyridin-3-yl]-2-methylpropanamide
• IUPAC传统名: N-[2-(2-fluoro-5-methylphenyl)pyridin-3-yl]-2-methylpropanamide
• 别名: N-[2-(2-fluoro-5-methylphenyl)pyridin-3-yl]-2-methylpropanamide

理论计算性质

JChem

• Acid pKa: 12.225089
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9245505
• LogD (pH = 7.4): 3.9259803
• Log P: 3.926005
• 摩尔折射率: 77.9873 cm^3
• 极化性: 30.362545 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.91
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 3