5-N,17-N-bis(6-methylpyridin-2-yl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxamide

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5-N,17-N-bis(6-methylpyridin-2-yl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxamide
• 化学式: C₅₄H₆₀N₄O₆
• 分子量: 861.094
• InChiKey: BFVFXEHNXYZTLG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  12.1
• 重原子数：
  64
• 可旋转键数：
  16
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  121
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  25,26,27,28-tetrakis(1-propoxy)calix[4]arene-5,17-dicarboxylic acid 在 草酰氯 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 4.0h， 生成 5-N,17-N-bis(6-methylpyridin-2-yl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaene-5,17-dicarboxamide
  参考文献：
  名称：

  Bis(amidopyridine)-linked calix[4]arenes: a novel type of receptor for dicarboxylic acids

  摘要：

  Calix[4]arenes 1 and 2, functionalised on their upper rim with amidopyridine groups, have been synthesised. In the case of 1, a detailed binding study with a range of aliphatic and aromatic dicarboxylic acids has been carried out using H-1 NMR spectroscopy. The binding affinities are largely dependent upon the length of the alkyl spacer group, with the highest binding constant observed for dodecanedioic acid. The X-ray crystal structures of 1 and 2 reveal chain structures formed through intermolecular hydrogen bonds between amidopyridine moieties. (c) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(01)02179-7