5,17-bis(N-methyl-N-(1-naphthyl)aminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 5,17-bis(N-methyl-N-(1-naphthyl)aminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene
• 英文别名: 5-N,17-N-dimethyl-5-N,17-N-dinaphthalen-1-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: C₆₄H₆₆N₂O₆
• 分子量: 959.238
• InChiKey: YAAGSQKOAJRWJI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  15.7
• 重原子数：
  72
• 可旋转键数：
  16
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  77.5
• 氢给体数：
  0
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  5,17-bis(N-(1-naphthyl)aminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene 、 碘甲烷 在 potassium tert-butylate 作用下， 生成 5,17-bis(N-methyl-N-(1-naphthyl)aminocarbonyl)-25,26,27,28-tetrapropoxycalix<4>arene
  参考文献：
  名称：

  Synthesis and Structural Properties of 5,17-Bis(N-methyl-N-arylaminocarbonyl)calix[4]arenes. Directing the Substituents toward the Cavity by Use of the Cis-Generating Property of the N-Methylaminocarbonyl Linker

  摘要：

  A series of cone 5,17-bis(N-arylaminocarbonyl)calix[4]arenes were synthesized and N-methylated using an easy and high-yielding methylation procedure. The structures of the cone 5,17-bis(N-methyl-N-arylaminocarbonyl)calix[4]arene were studied in solution by NMR spectroscopy and in the solid state by X-ray structural resolution. The use of the N-methylaminocarbonyl linker between the calix[4]arene and the aromatic substituent was found to have a dominant influence on the molecular structure, forcing the substituent toward the cavity of the calix[4]arene regardless of the size of the substituent. The linker may be a very useful structure generator when considering the design of molecular receptors.

  DOI：

  10.1021/jo981649d