1-ethyl-6-fluoro-7-(4-(5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid | 1335198-45-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 1-ethyl-6-fluoro-7-(4-(5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• 英文别名: 1-Ethyl-6-fluoro-7-[4-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• CAS: 1335198-45-2
• 化学式: C₂₄H₂₁FN₆O₆
• 分子量: 508.466
• InChiKey: USPMVGWBHMYXNS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  37
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  149
• 氢给体数：
  1
• 氢受体数：
  12

反应信息

• 作为产物：
  描述：

  2-氨基-5-(4-硝基苯基)-1,3,4-噁二唑 在 盐酸 、 铜 、 碳酸氢钠 、 sodium nitrite 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 12.33h， 生成 1-ethyl-6-fluoro-7-(4-(5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl)piperazin-1-yl)-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
  参考文献：
  名称：

  Synthesis, antibacterial evaluation and QSAR studies of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolone derivatives

  摘要：

  A series of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolones (I-XXI) were synthesized using an appropriate synthetic route and characterized by elemental and spectral analysis. The antibacterial activities of all the synthesized compounds were evaluated against identifiable bacterial strains. Compounds III, IV, VII, VIII, IX, X, XI, XV, & XVIII showed better activity than parent compound against all the selected strains. QSAR study on the synthesized molecules tested for their antibacterial activity was performed using multiple linear regression method. Generated models revealed a decrease in HOMO energy as favorable descriptor for determining and predicting the antibacterial activity of the synthesized compounds. Further, the developed models were cross validated using LOO method for their predictive nature. (C) 2011 Published by Elsevier Masson SAS.

  DOI：

  10.1016/j.ejmech.2011.04.035

文献信息

• Synthesis, antibacterial evaluation and QSAR studies of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolone derivatives
  作者：Rajnish Kumar、Ashwani Kumar、Sandip Jain、Darpan Kaushik

  DOI：10.1016/j.ejmech.2011.04.035

  日期：2011.9

  A series of 7-[4-(5-aryl-1,3,4-oxadiazole-2-yl)piperazinyl] quinolones (I-XXI) were synthesized using an appropriate synthetic route and characterized by elemental and spectral analysis. The antibacterial activities of all the synthesized compounds were evaluated against identifiable bacterial strains. Compounds III, IV, VII, VIII, IX, X, XI, XV, & XVIII showed better activity than parent compound against all the selected strains. QSAR study on the synthesized molecules tested for their antibacterial activity was performed using multiple linear regression method. Generated models revealed a decrease in HOMO energy as favorable descriptor for determining and predicting the antibacterial activity of the synthesized compounds. Further, the developed models were cross validated using LOO method for their predictive nature. (C) 2011 Published by Elsevier Masson SAS.