3-(2-chlorophenyl)-N-(4-chlorophenyl)-5-ethyl-N-methylisoxazole-4-carboxamide | 1219962-03-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(2-chlorophenyl)-N-(4-chlorophenyl)-5-ethyl-N-methylisoxazole-4-carboxamide
• 英文别名: 3-(2-chlorophenyl)-N-(4-chlorophenyl)-5-ethyl-N-methyl-1,2-oxazole-4-carboxamide
• CAS: 1219962-03-4
• 化学式: C₁₉H₁₆Cl₂N₂O₂
• 分子量: 375.254
• InChiKey: MRHVWTRKXAGDTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.1
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  46.3
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  3-(2-Chlorophenyl)-5-ethyl-1,2-oxazole-4-carbonyl chloride 、 4-氯-N-甲基苯胺 在 三乙胺 作用下， 以 乙二醇二甲醚 为溶剂， 反应 0.02h， 以206.5 mg的产率得到3-(2-chlorophenyl)-N-(4-chlorophenyl)-5-ethyl-N-methylisoxazole-4-carboxamide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of a series of 3-aryl-4-isoxazolecarboxamides as a new class of TGR5 agonists

  摘要：

  A series of 3-aryl-4-isoxazolecarboxamides identified from a high-throughput screening campaign as novel, potent agonists of the human TGR5 G-protein-coupled receptor is described. Many analogues were readily accessible via solution-phase synthesis which resulted in the rapid identification of key structure activity relationships (SAR), and the discovery of potent exemplars (up to pEC(50) = 9). Details of the SAR and optimization of this series are presented herein. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.003

文献信息

• Synthesis and structure–activity relationships of a series of 3-aryl-4-isoxazolecarboxamides as a new class of TGR5 agonists
  作者：Brian W. Budzik、Karen A. Evans、David D. Wisnoski、Jian Jin、Ralph A. Rivero、George R. Szewczyk、Channa Jayawickreme、David L. Moncol、Hongshi Yu

  DOI：10.1016/j.bmcl.2010.01.003

  日期：2010.2

  A series of 3-aryl-4-isoxazolecarboxamides identified from a high-throughput screening campaign as novel, potent agonists of the human TGR5 G-protein-coupled receptor is described. Many analogues were readily accessible via solution-phase synthesis which resulted in the rapid identification of key structure activity relationships (SAR), and the discovery of potent exemplars (up to pEC(50) = 9). Details of the SAR and optimization of this series are presented herein. (C) 2010 Elsevier Ltd. All rights reserved.