N-[2-fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]acetamide

• ChemBase编号: 290339
• 分子式: C13H14FNO2
• 平均质量: 235.2541632
• 单一同位素质量: 235.10085691
• SMILES: CC(=O)Nc1ccc(C#CC(C)(O)C)cc1F
• Canonical SMILES: CC(=O)Nc1ccc(cc1F)C#CC(O)(C)C
• InChI: InChI=1S/C13H14FNO2/c1-9(16)15-12-5-4-10(8-11(12)14)6-7-13(2,3)17/h4-5,8,17H,1-3H3,(H,15,16)
• InChIKey: JWGKUXZRKQDONQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl]acetamide
• 别名: N-(2-Fluoro-4-(3-hydroxy-3-methylbut-1-yn-1-yl)phenyl)acetamide

登记号

• CAS号: 893642-00-7
• PubChem SID: 180675870
• PubChem CID: 23006435

理论计算性质

• Acid pKa: 12.177633
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.757304
• LogD (pH = 7.4): 1.7572972
• Log P: 1.7573041
• 摩尔折射率: 62.6422 cm^3
• 极化性: 23.61486 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%