1-(2-Propan-2-ylphenyl)-3-[3-[[3-[[3-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]urea | 1027919-52-3

• 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-(2-Propan-2-ylphenyl)-3-[3-[[3-[[3-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]urea
• CAS: 1027919-52-3
• 化学式: C₄₀H₄₂N₈O₄
• 分子量: 698.825
• InChiKey: KQBOTUAHIDTMGQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.4
• 重原子数：
  52
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  165
• 氢给体数：
  8
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(2-Propan-2-ylphenyl)-3-[3-[[3-[[3-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]urea 、 碘甲烷 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以785 mg的产率得到N,N',N'',N''',N'''',N''''',N'''''',N'''''''-octamethyl-1,3-bis[3-(2-isopropylphenylureido)phenylureido]benzene
  参考文献：
  名称：

  Synthesis and Stacked Conformations of Symmetrical and Unsymmetrical Oligo-ureas of Metaphenylenediamine

  摘要：

  The addition of substituted anilines to nitro-substituted isocyanates followed by reduction generates new aniline-substituted ureas, which can be further extended in a one- or two-directional iterative manner to form oligomeric ureas based on a m-phenylenediamine monomer. Oligo-ureas with up to eight urea linkages are reported. Fully N-substituted oligo-ureas are crystalline, and the X-ray crystal structures display ring-stacked conformations. H-1 NMR studies indicate that the stacked conformation persists in solution.

  DOI：

  10.1021/jo061989w
• 作为产物：
  描述：

  3-硝基苯异氢酸酯 在 palladium on activated charcoal 氢气 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 反应 6.5h， 生成 1-(2-Propan-2-ylphenyl)-3-[3-[[3-[[3-[(2-propan-2-ylphenyl)carbamoylamino]phenyl]carbamoylamino]phenyl]carbamoylamino]phenyl]urea
  参考文献：
  名称：

  Synthesis and Stacked Conformations of Symmetrical and Unsymmetrical Oligo-ureas of Metaphenylenediamine

  摘要：

  The addition of substituted anilines to nitro-substituted isocyanates followed by reduction generates new aniline-substituted ureas, which can be further extended in a one- or two-directional iterative manner to form oligomeric ureas based on a m-phenylenediamine monomer. Oligo-ureas with up to eight urea linkages are reported. Fully N-substituted oligo-ureas are crystalline, and the X-ray crystal structures display ring-stacked conformations. H-1 NMR studies indicate that the stacked conformation persists in solution.

  DOI：

  10.1021/jo061989w

文献信息

• Synthesis and Stacked Conformations of Symmetrical and Unsymmetrical Oligo-ureas of Metaphenylenediamine
  作者：Jonathan Clayden、Loïc Lemiègre、Madeleine Helliwell

  DOI：10.1021/jo061989w

  日期：2007.3.1

  The addition of substituted anilines to nitro-substituted isocyanates followed by reduction generates new aniline-substituted ureas, which can be further extended in a one- or two-directional iterative manner to form oligomeric ureas based on a m-phenylenediamine monomer. Oligo-ureas with up to eight urea linkages are reported. Fully N-substituted oligo-ureas are crystalline, and the X-ray crystal structures display ring-stacked conformations. H-1 NMR studies indicate that the stacked conformation persists in solution.