4,6,10,12,22,24-hexaaza-5,11,23-tris(methylsulfanyl)-2,8,14,20,26-pentaoxacalix[5]arene | 1260029-63-7

• 分子结构分类: 有机化合物 - 有机杂环化合物
• 英文名称: 4,6,10,12,22,24-hexaaza-5,11,23-tris(methylsulfanyl)-2,8,14,20,26-pentaoxacalix[5]arene
• CAS: 1260029-63-7
• 化学式: C₂₇H₂₀N₆O₅S₃
• 分子量: 604.691
• InChiKey: QAJKQRPJBDYCRQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.5
• 重原子数：
  41.0
• 可旋转键数：
  3.0
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  123.49
• 氢给体数：
  0.0
• 氢受体数：
  14.0

反应信息

• 作为产物：
  描述：

  4,6-bis(3-hydroxyphenoxy)-2-methylsulfanylpyrimidine 、 6,6'-oxybis(4-fluoro-2-methylsulfanylpyrimidine) 在 18-冠醚-6 、 potassium carbonate 作用下， 以 1,4-二氧六环 为溶剂， 反应 6.0h， 以18%的产率得到4,6,10,12,22,24-hexaaza-5,11,23-tris(methylsulfanyl)-2,8,14,20,26-pentaoxacalix[5]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