N-benzoyl-2-(2-ethylhexoxy)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide | 1318779-79-1

• 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: N-benzoyl-2-(2-ethylhexoxy)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
• CAS: 1318779-79-1
• 化学式: C₃₀H₃₂F₃N₃O₄
• 分子量: 555.597
• InChiKey: FGYHZFNQEFOHOP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.2
• 重原子数：
  40
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  96.5
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  在 ammonium hydroxide 、 14% Pd/C 、 氢气 、 sodium hydride 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 5.58h， 生成 N-benzoyl-2-(2-ethylhexoxy)-5-[[4-(trifluoromethyl)phenyl]carbamoylamino]benzamide
  参考文献：
  名称：

  Self-Complementary Quadruply Hydrogen-Bonded Duplexes Based on Imide and Urea Units

  摘要：

  The quadruply hydrogen-bonded duplexes based on an imide-urea structure preorganized by three-center hydrogen bonds were found to associate via bifurcated hydrogen bonds. (1)H NMR dilution experiments revealed the high stability of the homodimer in apolar solvent (K(dim) > 10(5) M(-1) in CDCl(3)) and enhancement of association ability due to electron-withdrawing substituent effects. The ready synthetic availability and adjustable association affinity via electronic effects may render these association units potentially applicable in constructing supramolecular architectures.

  DOI：

  10.1021/ol2018455

文献信息

• Self-Complementary Quadruply Hydrogen-Bonded Duplexes Based on Imide and Urea Units
  作者：Xianghui Li、Yuyu Fang、Pengchi Deng、Jinchuan Hu、Tian Li、Wen Feng、Lihua Yuan

  DOI：10.1021/ol2018455

  日期：2011.9.2

  The quadruply hydrogen-bonded duplexes based on an imide-urea structure preorganized by three-center hydrogen bonds were found to associate via bifurcated hydrogen bonds. (1)H NMR dilution experiments revealed the high stability of the homodimer in apolar solvent (K(dim) > 10(5) M(-1) in CDCl(3)) and enhancement of association ability due to electron-withdrawing substituent effects. The ready synthetic availability and adjustable association affinity via electronic effects may render these association units potentially applicable in constructing supramolecular architectures.