4-(N,N-di-n-heptylamino)benzyl cyanide | 310870-02-1

• 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: 4-(N,N-di-n-heptylamino)benzyl cyanide
• 英文别名: 2-[4-(Diheptylamino)phenyl]acetonitrile
• CAS: 310870-02-1
• 化学式: C₂₂H₃₆N₂
• 分子量: 328.541
• InChiKey: KRIRPRXRVHXMBX-UHFFFAOYSA-N

物化性质

• 熔点：
  95 °C
• 沸点：
  462.0±20.0 °C(Predicted)
• 密度：
  0.934±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  24
• 可旋转键数：
  14
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  27
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4-(N,N-di-n-heptylamino)benzyl cyanide 在 盐酸羟胺 、 potassium carbonate 作用下， 以 乙醇 为溶剂， 反应 18.0h， 以80%的产率得到4-(N,N-di-n-heptylamino)phenylacetamidoxime
  参考文献：
  名称：

  Inhibition of secretory phospholipase A2. 2-Synthesis and structure–activity relationship studies of 4,5-dihydro-3-(4-tetradecyloxybenzyl)-1,2,4-4H-oxadiazol-5-one (PMS1062) derivatives specific for group II enzyme

  摘要：

  We have recently reported the discovery of a series of specific inhibitors of human group IIA phospholipase A(2) (hGIIA PLA(2)) to display promising in vitro and in vivo properties. Here we describe the influence of different structural modifications on the specificity and potency against hGIIA PLA(2) versus porcine group IB PLA(2). The SAR results, as well as the log P and pK(a) values of oxadiazolone determined in this work, provide important information towards the comprehension of the mode of action of this kind of compounds. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.01.016
• 作为产物：
  描述：

  对氨基苯乙腈 、 1-溴代庚烷 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 反应 2191.5h， 以63%的产率得到4-(N,N-di-n-heptylamino)benzyl cyanide
  参考文献：
  名称：

  Inhibition of secretory phospholipase A2. 2-Synthesis and structure–activity relationship studies of 4,5-dihydro-3-(4-tetradecyloxybenzyl)-1,2,4-4H-oxadiazol-5-one (PMS1062) derivatives specific for group II enzyme

  摘要：

  We have recently reported the discovery of a series of specific inhibitors of human group IIA phospholipase A(2) (hGIIA PLA(2)) to display promising in vitro and in vivo properties. Here we describe the influence of different structural modifications on the specificity and potency against hGIIA PLA(2) versus porcine group IB PLA(2). The SAR results, as well as the log P and pK(a) values of oxadiazolone determined in this work, provide important information towards the comprehension of the mode of action of this kind of compounds. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2005.01.016

文献信息

• Inhibition of secretory phospholipase A2. 2-Synthesis and structure–activity relationship studies of 4,5-dihydro-3-(4-tetradecyloxybenzyl)-1,2,4-4H-oxadiazol-5-one (PMS1062) derivatives specific for group II enzyme
  作者：Chang-Zhi Dong、Azali Ahamada-Himidi、Stéphanie Plocki、Darina Aoun、Mohamed Touaibia、Nadia Meddad-Bel Habich、Jack Huet、Catherine Redeuilh、Jean-Edouard Ombetta、Jean-Jacques Godfroid、France Massicot、Françoise Heymans

  DOI：10.1016/j.bmc.2005.01.016

  日期：2005.3

  We have recently reported the discovery of a series of specific inhibitors of human group IIA phospholipase A(2) (hGIIA PLA(2)) to display promising in vitro and in vivo properties. Here we describe the influence of different structural modifications on the specificity and potency against hGIIA PLA(2) versus porcine group IB PLA(2). The SAR results, as well as the log P and pK(a) values of oxadiazolone determined in this work, provide important information towards the comprehension of the mode of action of this kind of compounds. (c) 2005 Elsevier Ltd. All rights reserved.