1,1'-(4-methyl-1,3-phenylene)bis(3-(2-ethylheptyl)urea) | 1256739-79-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 1,1'-(4-methyl-1,3-phenylene)bis(3-(2-ethylheptyl)urea)
• CAS: 1256739-79-3
• 化学式: C₂₇H₄₈N₄O₂
• 分子量: 460.704
• InChiKey: SQYJLNPOEXHHFD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.45
• 重原子数：
  33.0
• 可旋转键数：
  16.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.7
• 拓扑面积：
  82.26
• 氢给体数：
  4.0
• 氢受体数：
  2.0

反应信息

• 作为产物：
  描述：

  2-ethylhexylamine 、 甲苯-2,4-二异氰酸酯 以 二氯甲烷 为溶剂， 反应 24.0h， 以88%的产率得到1,1'-(4-methyl-1,3-phenylene)bis(3-(2-ethylheptyl)urea)
  参考文献：
  名称：

  Supramolecular Balance: Using Cooperativity To Amplify Weak Interactions

  摘要：

  Gathering precise knowledge on weak supramolecular interactions is difficult yet is of utmost importance for numerous scientific fields, including catalysis, crystal engineering, ligand binding, and protein folding. We report on a combined theoretical and experimental approach showing that it is possible to vastly improve the sensitivity of current methods to probe weak supramolecular interactions in solution. The concept consists of using a supramolecular platform involving a highly cooperative configurational transition, the perturbation of which (by the modification of the molecular building blocks) can be monitored in a temperature scanning experiment. We tested this concept with a particular bisurea platform, and our first results show that it is possible to detect the presence of interaction differences as low as 60 J/mol, which may be due to steric repulsion between vinyl and alkyl groups or may be the result of solvation effects.

  DOI：

  10.1021/ja105717u