2-(5-fluoro-2-methylphenyl)-N-[1-(pyridin-2-yl)propyl]acetamide

• ChemBase编号: 571598
• 分子式: C17H19FN2O
• 平均质量: 286.3439632
• 单一同位素质量: 286.14814146
• SMILES: C(=O)(NC(c1ncccc1)CC)Cc1c(ccc(c1)F)C
• Canonical SMILES: CCC(c1ccccn1)NC(=O)Cc1cc(F)ccc1C
• InChI: InChI=1S/C17H19FN2O/c1-3-15(16-6-4-5-9-19-16)20-17(21)11-13-10-14(18)8-7-12(13)2/h4-10,15H,3,11H2,1-2H3,(H,20,21)
• InChIKey: OZNJEHFNQCALKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-fluoro-2-methylphenyl)-N-[1-(pyridin-2-yl)propyl]acetamide
• IUPAC传统名: 2-(5-fluoro-2-methylphenyl)-N-[1-(pyridin-2-yl)propyl]acetamide
• 别名: 2-(5-fluoro-2-methylphenyl)-N-(1-pyridin-2-ylpropyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.840059
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3489194
• LogD (pH = 7.4): 3.363223
• Log P: 3.36341
• 摩尔折射率: 80.2935 cm^3
• 极化性: 30.849081 Å^3
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -1.92
• 极化表面积: 41.99 Å^2
• 可自由旋转的化学键: 5