2-(4-methoxyphenyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)-1,2,3,4-tetrahydroquinoxaline | 1173102-89-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-(4-methoxyphenyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)-1,2,3,4-tetrahydroquinoxaline
• 英文别名: 2-(4-Methoxyphenyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)-1,2,3,4-tetrahydroquinoxaline；3-[3-(4-methoxyphenyl)-1,2,3,4-tetrahydroquinoxalin-2-yl]-1H-pyridazin-6-one
• CAS: 1173102-89-0
• 化学式: C₁₉H₁₈N₄O₂
• 分子量: 334.378
• InChiKey: DJBLTJTVJPZRAE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  25
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  74.8
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  2-(4-methoxyphenyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)-1,2,3,4-tetrahydroquinoxaline 在 溴 、 溶剂黄146 作用下， 反应 3.25h， 以68%的产率得到2-(4-methoxyphenyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)quinoxaline
  参考文献：
  名称：

  Structure-based molecular design, synthesis, and in vivo anti-inflammatory activity of pyridazinone derivatives as nonclassic COX-2 inhibitors

  摘要：

  A scaffold with bicyclic core carrying pyridazinone moiety, which exhibited potent in vivo anti-inflammatory activities, was introduced in this article. The design of these compounds was assisted by docking and superposition experiments on cyclooxygenase-2 enzyme. The activity of a chloro analogue was as high as that of diclofenac in carrageenan-induced rat paw edema anti-inflammatory screening.

  DOI：

  10.1007/s00044-009-9218-4
• 作为产物：
  描述：

  4,5-dihydro-6-(α-methoxystyryl)pyridazin-3(2H)-one 在 溴 、 溶剂黄146 、 三乙胺 作用下， 以 乙醇 为溶剂， 反应 8.25h， 生成 2-(4-methoxyphenyl)-3-(6-oxo-1,6-dihydropyridazin-3-yl)-1,2,3,4-tetrahydroquinoxaline
  参考文献：
  名称：

  Structure-based molecular design, synthesis, and in vivo anti-inflammatory activity of pyridazinone derivatives as nonclassic COX-2 inhibitors

  摘要：

  A scaffold with bicyclic core carrying pyridazinone moiety, which exhibited potent in vivo anti-inflammatory activities, was introduced in this article. The design of these compounds was assisted by docking and superposition experiments on cyclooxygenase-2 enzyme. The activity of a chloro analogue was as high as that of diclofenac in carrageenan-induced rat paw edema anti-inflammatory screening.

  DOI：

  10.1007/s00044-009-9218-4

文献信息

• Structure-based molecular design, synthesis, and in vivo anti-inflammatory activity of pyridazinone derivatives as nonclassic COX-2 inhibitors
  作者：Khaled A. M. Abouzid、Nadia A. Khalil、Eman M. Ahmed、Hekmat A. Abd El-Latif、Moustafa E. El-Araby

  DOI：10.1007/s00044-009-9218-4

  日期：2010.9

  A scaffold with bicyclic core carrying pyridazinone moiety, which exhibited potent in vivo anti-inflammatory activities, was introduced in this article. The design of these compounds was assisted by docking and superposition experiments on cyclooxygenase-2 enzyme. The activity of a chloro analogue was as high as that of diclofenac in carrageenan-induced rat paw edema anti-inflammatory screening.