ethyl 3-(2-(2,5-dichlorobenzoyl)hydrazineyl)-3-oxopropanoate | 1219921-81-9

• 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: ethyl 3-(2-(2,5-dichlorobenzoyl)hydrazineyl)-3-oxopropanoate
• CAS: 1219921-81-9
• 化学式: C₁₂H₁₂Cl₂N₂O₄
• 分子量: 319.144
• InChiKey: MGTZHHVILBFXKY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.71
• 重原子数：
  20.0
• 可旋转键数：
  4.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  84.5
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  ethyl 3-(2-(2,5-dichlorobenzoyl)hydrazineyl)-3-oxopropanoate 在 伯吉斯试剂 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine

  摘要：

  A pharmacophore model was built, based on known CGRP receptor antagonists, and this was used to aid the identification of novel leads. Analogues were designed, modelled and synthesised which incorporated alternative `LHS' fragments linked via either an amide or urea to a privileged `RHS' fragment commonly found in CGRP receptor antagonists. As a result a novel series of oxadiazole CGRP receptor antagonists has been identified and the subsequent optimisation to enhance both potency and bioavailability is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.012
• 作为产物：
  描述：

  2,5-二氯苯酰肼 、 氯甲酰乙酸乙酯 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 生成 ethyl 3-(2-(2,5-dichlorobenzoyl)hydrazineyl)-3-oxopropanoate
  参考文献：
  名称：

  Potent oxadiazole CGRP receptor antagonists for the potential treatment of migraine

  摘要：

  A pharmacophore model was built, based on known CGRP receptor antagonists, and this was used to aid the identification of novel leads. Analogues were designed, modelled and synthesised which incorporated alternative `LHS' fragments linked via either an amide or urea to a privileged `RHS' fragment commonly found in CGRP receptor antagonists. As a result a novel series of oxadiazole CGRP receptor antagonists has been identified and the subsequent optimisation to enhance both potency and bioavailability is presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.012