7-(3,5-Bis-trifluoromethyl-phenyl)-3-(3,4-dichloro-phenyl)-4-oxo-heptanoic acid methoxy-methyl-amide | 184969-28-6

• 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: 7-(3,5-Bis-trifluoromethyl-phenyl)-3-(3,4-dichloro-phenyl)-4-oxo-heptanoic acid methoxy-methyl-amide
• CAS: 184969-28-6
• 化学式: C₂₃H₂₁Cl₂F₆NO₃
• 分子量: 544.321
• InChiKey: MKFVMDNQHKSJIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.12
• 重原子数：
  35.0
• 可旋转键数：
  9.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  46.61
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  7-(3,5-Bis-trifluoromethyl-phenyl)-3-(3,4-dichloro-phenyl)-4-oxo-heptanoic acid methoxy-methyl-amide 在 吡啶 、 二异丁基氢化铝 作用下， 以 四氢呋喃 为溶剂， 生成 7-(3,5-Bis-trifluoromethyl-phenyl)-3-(3,4-dichloro-phenyl)-1-(4-hydroxy-4-phenyl-piperidin-1-yl)-heptan-4-one O-methyl-oxime
  参考文献：
  名称：

  Synthesis and structure–activity relationships of oxime neurokinin antagonists: discovery of potent arylamides

  摘要：

  The structural modification of the benzylic ether region of oxime 1 has resulted in the identification of several novel aryl amides as selective or dual NK1/NK2 antagonists. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00709-0
• 作为产物：
  描述：

  4-[3,5-Bis(trifluoromethyl)phenyl]butanoyl chloride 在 potassium iodide 、 lithium hexamethyldisilazane 作用下， 生成 7-(3,5-Bis-trifluoromethyl-phenyl)-3-(3,4-dichloro-phenyl)-4-oxo-heptanoic acid methoxy-methyl-amide
  参考文献：
  名称：

  Synthesis and structure–activity relationships of oxime neurokinin antagonists: discovery of potent arylamides

  摘要：

  The structural modification of the benzylic ether region of oxime 1 has resulted in the identification of several novel aryl amides as selective or dual NK1/NK2 antagonists. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00709-0