Ethyl 2-hydroxy-3-[4-(5-phenylpentylsulfanyl)phenoxy]propanimidate | 791574-11-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: Ethyl 2-hydroxy-3-[4-(5-phenylpentylsulfanyl)phenoxy]propanimidate
• CAS: 791574-11-3
• 化学式: C₂₂H₂₉NO₃S
• 分子量: 387.543
• InChiKey: NWYHPFVVUYXPER-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  27
• 可旋转键数：
  13
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  87.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  Ethyl 2-hydroxy-3-[4-(5-phenylpentylsulfanyl)phenoxy]propanimidate 在 戴斯-马丁氧化剂 作用下， 以 乙腈 为溶剂， 生成 1-(1,3-Benzothiazol-2-yl)-2-[4-(5-phenylpentylsulfanyl)phenoxy]ethanone
  参考文献：
  名称：

  Design of novel and potent cPLA2α inhibitors containing an α-methyl-2-ketothiazole as a metabolically stable serine trap

  摘要：

  We report the design of novel, potent cPLA(2)alpha inhibitors that possess an alpha-methyl-2-ketothiazole that acts as a serine-reactive moiety. We describe the optimization of the series for potency and metabolic stability towards ketone reduction. This was achieved by attenuating the reactivity of the ketone using a combination of electronic and steric effects. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.005
• 作为产物：
  描述：

  [4-(5-phenylpentylthio)phenoxy]acetaldehyde 在 盐酸 、 三乙胺 作用下， 生成 Ethyl 2-hydroxy-3-[4-(5-phenylpentylsulfanyl)phenoxy]propanimidate
  参考文献：
  名称：

  Design of novel and potent cPLA2α inhibitors containing an α-methyl-2-ketothiazole as a metabolically stable serine trap

  摘要：

  We report the design of novel, potent cPLA(2)alpha inhibitors that possess an alpha-methyl-2-ketothiazole that acts as a serine-reactive moiety. We describe the optimization of the series for potency and metabolic stability towards ketone reduction. This was achieved by attenuating the reactivity of the ketone using a combination of electronic and steric effects. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.03.005