5,11,17,23,29-pentakis(1,1-dimethylethyl)-31-(2-(2-N-(N'-butylureido)ethoxy)ethoxy)-32,35-33,34-biscrown-3-calix[5]arene | 1159511-11-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 5,11,17,23,29-pentakis(1,1-dimethylethyl)-31-(2-(2-N-(N'-butylureido)ethoxy)ethoxy)-32,35-33,34-biscrown-3-calix[5]arene
• 英文别名: 1-Butyl-3-[2-[2-[(3,9,23,29,44-pentatert-butyl-13,16,19,33,36,39-hexaoxaoctacyclo[29.9.7.111,21.142,46.05,40.07,12.020,25.027,32]nonatetraconta-1,3,5(40),7,9,11,20,22,24,27(32),28,30,42,44,46(48)-pentadecaen-48-yl)oxy]ethoxy]ethyl]urea
• CAS: 1159511-11-1
• 化学式: C₇₂H₁₀₀N₂O₉
• 分子量: 1137.59
• InChiKey: DXXNVVKXIBLJPM-UHFFFAOYSA-N

物化性质

• 熔点：
  259-261 °C(Solvent: Acetonitrile)
• 密度：
  1.061±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  17.3
• 重原子数：
  83
• 可旋转键数：
  15
• 环数：
  9.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  115
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  5,11,17,23,29-pentakis(1,1-dimethylethyl)-31-(2-(2-aminoethoxy)ethoxy)-32,35-33,34-bis-crown-3-calix[5]arene 、 异氰酸正丁酯 以 二氯甲烷 为溶剂， 反应 3.0h， 以52%的产率得到5,11,17,23,29-pentakis(1,1-dimethylethyl)-31-(2-(2-N-(N'-butylureido)ethoxy)ethoxy)-32,35-33,34-biscrown-3-calix[5]arene
  参考文献：
  名称：

  Calix[5]arene-Based Heteroditopic Receptor for 2-Phenylethylamine Hydrochloride

  摘要：

  Novel (1,2-3,5)-calix[5]arene-bis-crown-3 and (1,3)-calix[5]arene-crown-3 derivatives, bearing one or three ureido moieties at the lower rim, respectively, have been synthesized and investigated as heteroditopic receptors for inorganic and organic salts. Tris-ureido-calix[5]arene-crown-3 10, in particular, efficiently binds 2-phenylethylamine hydrochloride (PEA center dot HCl) as a spatially separated ion pair.

  DOI：

  10.1021/jo802777v

文献信息

• Calix[5]arene-Based Heteroditopic Receptor for 2-Phenylethylamine Hydrochloride
  作者：Claudia Gargiulli、Giuseppe Gattuso、Claudia Liotta、Anna Notti、Melchiorre F. Parisi、Ilenia Pisagatti、Sebastiano Pappalardo

  DOI：10.1021/jo802777v

  日期：2009.6.5

  Novel (1,2-3,5)-calix[5]arene-bis-crown-3 and (1,3)-calix[5]arene-crown-3 derivatives, bearing one or three ureido moieties at the lower rim, respectively, have been synthesized and investigated as heteroditopic receptors for inorganic and organic salts. Tris-ureido-calix[5]arene-crown-3 10, in particular, efficiently binds 2-phenylethylamine hydrochloride (PEA center dot HCl) as a spatially separated ion pair.