3-hydroxy-3-methyl-4-(3-methylquinoxalinyl)-2-butanone | 92255-54-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: 3-hydroxy-3-methyl-4-(3-methylquinoxalinyl)-2-butanone
• 英文别名: 3-hydroxy-3-methyl-4-(3-methyl-quinoxalin-2-yl)-butan-2-one；2-<3-Hydroxy-3-methyl-2-oxobutyl-(4)>-3-methylchinoxalin；2-<2-Hydroxy-2-methyl-3-oxobutyl>-3-methyl-chinoxalin
• CAS: 92255-54-4
• 化学式: C₁₄H₁₆N₂O₂
• 分子量: 244.293
• InChiKey: QOBSRPVKFUPISR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.82
• 重原子数：
  18.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  63.08
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2,3-丁二酮 、 邻苯二胺 以 乙醇 为溶剂， 反应 4.0h， 以25%的产率得到3-hydroxy-3-methyl-4-(3-methylquinoxalinyl)-2-butanone
  参考文献：
  名称：

  Impact of Geometric Parameters, Charge, and Lipophilicity on Bioactivity of Armed Quinoxaline, Benzothiaole, and Benzothiazine: Pom Analyses of Antibacterial and Antifungal Activity

  摘要：

  A series of four different armed heterocyclic candidates; 1-(2-methyl-2,3-dihydro-1,3-benzothiazol-2-yl)acetone (2), 1-(3-methyl-4H-1,4-benzothiazin-2-yl)ethanone (3), 2-[(2-aminophenyl)dithio]aniline (4), and 3-hydroxy-3-methyl-4-(3-methyl-2-quinoxalinyl)-2-butanone (5) have been prepared and their microbial activities were evaluated. A correlation of the structure and activities relationships of these compounds with respect to molecular modeling, Lipinski Rule of Five, drug likeness, toxicity profiles, and other physico-chemical properties of drugs are described and verified experimentally.

  DOI：

  10.1080/10426507.2013.855763