N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide | 1428121-87-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
• CAS: 1428121-87-2
• 化学式: C₇₆H₈₈N₈O₈
• 分子量: 1241.58
• InChiKey: LMPMGIBWNNFWPD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  13.3
• 重原子数：
  92
• 可旋转键数：
  24
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  205
• 氢给体数：
  4
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  disodium hydrogen arsenate heptahydrate 、 N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide 在 盐酸 、 potassium hydroxide 作用下， 以 水 、 1,2-二氯乙烷 为溶剂， 反应 1.0h， 生成
  参考文献：
  名称：

  Synthesis of tetra-substituted calix[4]arene ionophores and their recognition studies toward toxic arsenate anions

  摘要：

  The article displays the synthesis of a family of novel tetra-substituted calix[4]arene ionophores bearing furyl, phenyl, and pyridyl units in the cone conformation. In the synthesis, the lower rims of calix[4]arene scaffold were modified in order to establish the influence of the molecular structure of calixarene on recognition of toxic anions as arsenate by liquid-liquid extraction process. In addition, the effects of solvent, solution conditions (mainly pH), and counter ions (Cl-, NO3-, and SO42-) on the extraction abilities of the ionophores were studied. From the liquid-liquid phase extraction studies, it was observed that the structures of the tetra-substituted calix[4]arenes influenced the extraction percentage of selected toxic anion. Also, thermodynamic parameters, such as the free energy (Delta G degrees) and enthalpy (Delta H degrees) indicated an exothermic nature of extraction and a spontaneous and favorable process. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.02.050
• 作为产物：
  描述：

  2-chloro-N-(pyridin-4-ylmethyl)acetamide 、 5,11,17,23-tetra-t-butyl-25,26,27,28-tetrahydroxycalix-4-arene 在 sodium hydride 、 sodium iodide 作用下， 以 四氢呋喃 、 N,N-二甲基甲酰胺 、 mineral oil 为溶剂， 反应 72.5h， 以77%的产率得到N-(pyridin-4-ylmethyl)-2-[[5,11,17,23-tetratert-butyl-26,27,28-tris[2-oxo-2-(pyridin-4-ylmethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaenyl]oxy]acetamide
  参考文献：
  名称：

  Synthesis of tetra-substituted calix[4]arene ionophores and their recognition studies toward toxic arsenate anions

  摘要：

  The article displays the synthesis of a family of novel tetra-substituted calix[4]arene ionophores bearing furyl, phenyl, and pyridyl units in the cone conformation. In the synthesis, the lower rims of calix[4]arene scaffold were modified in order to establish the influence of the molecular structure of calixarene on recognition of toxic anions as arsenate by liquid-liquid extraction process. In addition, the effects of solvent, solution conditions (mainly pH), and counter ions (Cl-, NO3-, and SO42-) on the extraction abilities of the ionophores were studied. From the liquid-liquid phase extraction studies, it was observed that the structures of the tetra-substituted calix[4]arenes influenced the extraction percentage of selected toxic anion. Also, thermodynamic parameters, such as the free energy (Delta G degrees) and enthalpy (Delta H degrees) indicated an exothermic nature of extraction and a spontaneous and favorable process. (C) 2013 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tet.2013.02.050