1,1'-(4-methyl-1,3-phenylene)bis(3-ethylurea) | 25635-03-4

• 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-ethylurea)
• 英文别名: N',N'''-diethyl-N,N''-(4-methyl-m-phenylene)-di-urea；N',N'''-Diaethyl-N,N''-(4-methyl-m-phenylen)-di-harnstoff；(asymm.-m-Toluylen)-bis-(ο-aethyl-harnstoff)；1-ethyl-3-[3-(ethylcarbamoylamino)-4-methylphenyl]urea
• CAS: 25635-03-4
• 化学式: C₁₃H₂₀N₄O₂
• 分子量: 264.327
• InChiKey: KXIZTLVQHOBRKM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  82.3
• 氢给体数：
  4
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  甲苯-2,4-二异氰酸酯 在 氨 作用下， 生成 1,1'-(4-methyl-1,3-phenylene)bis(3-ethylurea)
  参考文献：
  名称：

  Lussy, Chemische Berichte, 1875, vol. 8, p. 293

  摘要：

  DOI：

文献信息

• Synthesis and antitussive activity of obtucarbamate A derivatives
  作者：Xiaoyun Ma、Zhiyuan Liang、Xiuhai Gan、Gang Wei、Qingdi Zhou

  DOI：10.1080/00397911.2020.1762093

  日期：2020.7.2

  irradiation at 60 W power for 30 min. All compounds have good antitussive activity, and small steric hindrance unsaturated groups of ester chains and amino groups favor activity. It is the first reported of obtucarbamate A derivatives used as antitussive, and the results provide a basis for the application of obtucarbamate derivatives as new antitussive. Graphical Abstract

  摘要 Obtucarbamate A 是从广州市 Disporum cantoniense 中纯化得到的，具有良好的镇咳作用。在目前的工作中，以obtucarbamate A为原料，通过微波法设计合成了一系列obtucarbamate A衍生物，并对其镇咳活性进行了评价。结果表明，采用简单的方法，以1-甲基-2-吡咯烷酮为溶剂，温度为190 ℃，微波60 W功率照射30 min，得到甲苯二异氰酸酯，产率95.1%。所有化合物均具有良好的镇咳活性，酯链和氨基的空间位阻小不饱和基团有利于活性。首次报道了钝氨基甲酸酯衍生物用作镇咳药，该结果为钝氨基甲酸酯衍生物作为新型镇咳药的应用提供了依据。图形概要
• Supramolecular Balance: Using Cooperativity To Amplify Weak Interactions
  作者：Mihaela Roman、Caroline Cannizzo、Thomas Pinault、Benjamin Isare、Bruno Andrioletti、Paul van der Schoot、Laurent Bouteiller

  DOI：10.1021/ja105717u

  日期：2010.12.1

  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.