2-Chloro-5-(4-methoxyphenyl)-1,3,4-oxadiazole | 500586-40-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-Chloro-5-(4-methoxyphenyl)-1,3,4-oxadiazole
• CAS: 500586-40-3
• 化学式: C₉H₇ClN₂O₂
• 分子量: 210.62
• InChiKey: RJPGUWVAVNXPNW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  48.2
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2-Chloro-5-(4-methoxyphenyl)-1,3,4-oxadiazole 、 环丙沙星 在 碳酸氢钠 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.0h， 以43%的产率得到1-cyclopropyl-6-fluoro-7-(4-(5-(4-methoxyphenyl)-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
• 作为产物：
  描述：

  2-氨基-5-(4-甲氧基苯基)-1,3,4-噁二唑 在 盐酸 、 铜 、 sodium nitrite 作用下， 以 水 为溶剂， 反应 0.33h， 生成 2-Chloro-5-(4-methoxyphenyl)-1,3,4-oxadiazole
  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.