N-[25,26,27,28-tetrapentoxy-11,17,23-tris(1H-pyrrole-2-carbonylamino)-5-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]-1H-pyrrole-2-carboxamide | 1186425-43-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: N-[25,26,27,28-tetrapentoxy-11,17,23-tris(1H-pyrrole-2-carbonylamino)-5-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]-1H-pyrrole-2-carboxamide
• CAS: 1186425-43-3
• 化学式: C₆₈H₈₀N₈O₈
• 分子量: 1137.43
• InChiKey: BLPBMZNUQPQORU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  14.6
• 重原子数：
  84
• 可旋转键数：
  28
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  217
• 氢给体数：
  8
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  吡咯-2-羧酸氯 、 5,11,17,23-tetraamino-25,26,27,28-tetrapentoxy-calix<4>arene 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以70%的产率得到N-[25,26,27,28-tetrapentoxy-11,17,23-tris(1H-pyrrole-2-carbonylamino)-5-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]-1H-pyrrole-2-carboxamide
  参考文献：
  名称：

  Pyrrolamidocalix[4]arenes: new receptors for anion recognition

  摘要：

  Pyrrolamidocalix[4]arenes 1-4, members of a new class of anion receptors bearing pyrrolic units at the upper rim of calix[4]arene macrocycle, have been readily synthesized in good yields. Derivatives 1 and 3, with unsubstituted pyrrole units, Show a good selectivity for H2PO4 over F and AcO-, while the presence of electron-withdrawing NO2 substituents in 2 and 4 inverts the selectivity favoring more basic AcO- and F-. In addition, it is demonstrated that the flexibility of calix[4]arene skeleton, present in 1 but absent in 3, is very important in the fitting process that leads the amidopyrrole moieties to wrap the tetrahedral H2PO4- guest. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.tetlet.2009.06.110