25,27-(6-tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene | 286460-90-0

• 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: 25,27-(6-tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene
• 英文别名: 35-(4-Methylphenyl)sulfonyl-3,6,9,12,15,29,32,38,41-nonaoxa-35-azaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
• CAS: 286460-90-0
• 化学式: C₅₁H₅₉NO₁₁S
• 分子量: 894.096
• InChiKey: QHSIWLOGGVZUNL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  64
• 可旋转键数：
  2
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  129
• 氢给体数：
  0
• 氢受体数：
  12

反应信息

• 作为反应物：
  描述：

  25,27-(6-tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene 在 disodium hydrogenphosphate 、 sodium amalgam 作用下， 以 1,4-二氧六环 、 甲醇 为溶剂， 反应 48.0h， 以50%的产率得到3,6,9,12,15,29,32,38,41-Nonaoxa-35-azaheptacyclo[25.25.1.117,43.02,49.016,21.023,28.042,47]tetrapentaconta-1(52),2(49),16,18,20,23,25,27,42(47),43,45,50-dodecaene
  参考文献：
  名称：

  Two novel 1,3-calix[4]azacrowns

  摘要：

  Two 1,3-calix[4]azacrowns-5 in the 1,3-alternate conformation have been constructed from calix[4]arene. They formed 1:1 endo and 1:2 endo-endo complexes with NH4+ in CDCl3. Comparison with 1,3-calix[4]-bis-crown-5 lead us to conclude a better binding by replacement of the central O atom by NH group in the crown. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00382-8
• 作为产物：
  描述：

  四乙二醇二对甲苯磺酸酯 在 caesium carbonate 作用下， 以 N,N-二甲基甲酰胺 、 乙腈 为溶剂， 反应 48.0h， 生成 25,27-(6-tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene
  参考文献：
  名称：

  Two novel 1,3-calix[4]azacrowns

  摘要：

  Two 1,3-calix[4]azacrowns-5 in the 1,3-alternate conformation have been constructed from calix[4]arene. They formed 1:1 endo and 1:2 endo-endo complexes with NH4+ in CDCl3. Comparison with 1,3-calix[4]-bis-crown-5 lead us to conclude a better binding by replacement of the central O atom by NH group in the crown. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0040-4039(00)00382-8

文献信息

• 25,27-(6-Tosyl-3,9-dioxa-6-azaundecane-1,11-diyldioxy)-26,28-(3,6,9-trioxaundecane-1,11-diyldioxy)calix[4]arene
  作者：Jong Seung Kim、Won Ku Lee、Jeong Ah Rim、William P. Jensen、Jin-Ho Lee、Moon-Jib Kim、Jin-Gyu Kim、Il-Hwan Suh

  DOI：10.1107/s0108270100010921

  日期：2000.11.15

  A new calix[4]-crowned azacrown ether, C51H59NO11S, consisting of four phenyl rings in a 1,3-alternate conformation was synthesized from the reaction of 25,27-bis(5-chloro-3-oxapentyloxy)calix[4]crown-5 and p-toluenesulfonamide in the presence of Cs2CO3. A crown-5 loop was attached on the two facing lower rims of the calix[4]arene and the N-tosyl azacrown group was attached on the other set of lower rims of the calix[4]arene backbone. This molecule seems to offer an inside cavity for the formation of a host-guest complex.