7-chloro-3-[2-(4-methoxyphenyl)hydrazono]quinoline-2,4-(1H,3H)-dione | 1450665-66-3

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 7-chloro-3-[2-(4-methoxyphenyl)hydrazono]quinoline-2,4-(1H,3H)-dione
• CAS: 1450665-66-3
• 化学式: C₁₆H₁₂ClN₃O₃
• 分子量: 329.743
• InChiKey: MMOSWXCEFMMJDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.95
• 重原子数：
  23.0
• 可旋转键数：
  3.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  79.79
• 氢给体数：
  2.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  7-氯-喹啉-2,4-二醇 、 甲氧苯胺 在 盐酸 、 sodium nitrite 、 sodium acetate 作用下， 以 水 为溶剂， 反应 1.5h， 以42%的产率得到7-chloro-3-[2-(4-methoxyphenyl)hydrazono]quinoline-2,4-(1H,3H)-dione
  参考文献：
  名称：

  Synthesis and binary QSAR study of antitubercular quinolylhydrazides

  摘要：

  In continuation with our previous work in anti-TB research area, in the present study we have demonstrated the structural diversity of quinolylhydrazides as potent anti-tuberculars. The compound library was synthesized by molecular hybridization approach and tested in vitro against Mycobacterium tuberculosis H(37)Rv strains. Among the designed conjugates, the most promising molecules were found to exhibit 100% Growth Inhibition (GI) at MIC <6.25 mu g/mL. Moreover, several analogs in the designed series were also turned out as excellent anti-tuberculars. To probe the structural characteristics influencing on the SAR, the classification model was generated using a binary QSAR approach termed recursive partitioning (RP) analysis. The significant features outlined by the RP model act as a guide in order to design the 'lead' compound. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2013.06.076