4,6,16,18-tetraaza-11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxacalix[5]arene | 1260029-55-7

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 4,6,16,18-tetraaza-11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxacalix[5]arene
• 英文别名: 11-Methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene；11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxa-4,6,16,18-tetrazahexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(30),3(35),4,6,9(34),10,12,15,17,19(33),21,23,25(32),27(31),28-pentadecaene
• CAS: 1260029-55-7
• 化学式: C₂₉H₂₂N₄O₅S₂
• 分子量: 570.649
• InChiKey: OQNCMJAUHTXFRT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.6
• 重原子数：
  40
• 可旋转键数：
  2
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  148
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  3,3'-dihydroxydiphenyl ether 在 18-冠醚-6 、 potassium carbonate 作用下， 以 1,4-二氧六环 、 丙酮 为溶剂， 反应 54.0h， 生成 4,6,16,18-tetraaza-11-methyl-5,17-bis(methylsulfanyl)-2,8,14,20,26-pentaoxacalix[5]arene 、 4,6,16,18,34,36,46,48-octaaza-11,41-dimethyl-5,17,35,47-tetrakis(methylsulfanyl)-2,8,14,20,26,32,38,44,50,56-decaoxacalix[10]arene
  参考文献：
  名称：

  Odd-Numbered Oxacalix[n]arenes (n = 5, 7): Synthesis and Solid-State Structures

  摘要：

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.

  DOI：

  10.1021/ol1026969

文献信息

• Odd-Numbered Oxacalix[<i>n</i>]arenes (<i>n</i> = 5, 7): Synthesis and Solid-State Structures
  作者：Wim Van Rossom、Koen Robeyns、Magriet Ovaere、Luc Van Meervelt、Wim Dehaen、Wouter Maes

  DOI：10.1021/ol1026969

  日期：2011.1.7

  The critical synthetic access to odd-numbered calix[n]arenes has evidently resulted in less attention for these macrocycles, although specific molecular recognition phenomena have been observed for some of them. A straightforward fragment coupling approach has been designed, applying kinetically controlled nucleophilic aromatic substitution reaction conditions, affording odd-numbered oxacalix[n]arenes (n = 5, 7) selectively in high yields. The solid-state conformational behavior and the oxacalix[n]arene cavity size were explored by single-crystal X-ray diffraction studies.