3,15,29,38-Tetraoxa-6,9,12,32,35-pentazaheptacyclo[25.22.1.117,40.02,46.016,21.023,28.039,44]henpentaconta-1(49),2(46),16,18,20,23,25,27,39(44),40,42,47-dodecaene-5,13,31,36-tetrone | 250786-21-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3,15,29,38-Tetraoxa-6,9,12,32,35-pentazaheptacyclo[25.22.1.117,40.02,46.016,21.023,28.039,44]henpentaconta-1(49),2(46),16,18,20,23,25,27,39(44),40,42,47-dodecaene-5,13,31,36-tetrone
• CAS: 250786-21-1
• 化学式: C₄₂H₄₅N₅O₈
• 分子量: 747.848
• InChiKey: BBROCPPLLDSTTK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  55
• 可旋转键数：
  0
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  165
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  溴乙酸乙酯 、 3,15,29,38-Tetraoxa-6,9,12,32,35-pentazaheptacyclo[25.22.1.117,40.02,46.016,21.023,28.039,44]henpentaconta-1(49),2(46),16,18,20,23,25,27,39(44),40,42,47-dodecaene-5,13,31,36-tetrone 在 potassium carbonate 作用下， 生成 Ethyl 2-(5,13,31,36-tetraoxo-3,15,29,38-tetraoxa-6,9,12,32,35-pentazaheptacyclo[25.22.1.117,40.02,46.016,21.023,28.039,44]henpentaconta-1(49),2(46),16,18,20,23,25,27,39(44),40,42,47-dodecaen-9-yl)acetate
  参考文献：
  名称：

  Studies on Calix(aza)crqwns, III. Synthesis of 1,3-Alternate Calix[4]arenes Capped by Diamide Bridges

  摘要：

  The alkylation of calix[4]arenes 1 capped by diamide bridges gave fully substituted compounds 5 and 6 of 1,3-alternate conformation. Diesters 6 were cyclized with diamines to afford doubly capped derivatives 7.

  DOI：

  10.1080/00397919908085912
• 作为产物：
  描述：

  calix[4]amidocrown-5, cone 在 caesium carbonate 作用下， 以 甲醇 、 丙酮 、 甲苯 为溶剂， 反应 4.0h， 生成 3,15,29,38-Tetraoxa-6,9,12,32,35-pentazaheptacyclo[25.22.1.117,40.02,46.016,21.023,28.039,44]henpentaconta-1(49),2(46),16,18,20,23,25,27,39(44),40,42,47-dodecaene-5,13,31,36-tetrone
  参考文献：
  名称：

  Studies on Calix(aza)crqwns, III. Synthesis of 1,3-Alternate Calix[4]arenes Capped by Diamide Bridges

  摘要：

  The alkylation of calix[4]arenes 1 capped by diamide bridges gave fully substituted compounds 5 and 6 of 1,3-alternate conformation. Diesters 6 were cyclized with diamines to afford doubly capped derivatives 7.

  DOI：

  10.1080/00397919908085912

文献信息

• Studies on Calix(aza)crqwns, III. Synthesis of 1,3-Alternate Calix[4]arenes Capped by Diamide Bridges
  作者：István Bitter、Alajos Grün、Barbara Balázs、Gábor Tóth、Gyula Horváth、László Töke

  DOI：10.1080/00397919908085912

  日期：1999.11

  The alkylation of calix[4]arenes 1 capped by diamide bridges gave fully substituted compounds 5 and 6 of 1,3-alternate conformation. Diesters 6 were cyclized with diamines to afford doubly capped derivatives 7.