ethyl 4-[(5-tert-butyl-1H-imidazol-2-yl)carbamoylamino]benzoate | 1260495-86-0

• 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: ethyl 4-[(5-tert-butyl-1H-imidazol-2-yl)carbamoylamino]benzoate
• CAS: 1260495-86-0
• 化学式: C₁₇H₂₂N₄O₃
• 分子量: 330.387
• InChiKey: HHEDKVYJGBDSOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  24
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  96.1
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-tert-butoxyamido-4-tert-butylimidazole 在 盐酸 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 17.0h， 生成 ethyl 4-[(5-tert-butyl-1H-imidazol-2-yl)carbamoylamino]benzoate
  参考文献：
  名称：

  Substituent Control over Dimerization Affinity of Triply Hydrogen Bonded Heterodimers

  摘要：

  Linear arrays of hydrogen bonds represent important elements of the supramolecular toolkit for receptor design, assembly of supramolecular polymers, and other well-defined supramolecular structures. It is illustrated that remote substituent effects control dimerization affinity in a predictable manner using a conformer independent ureidoimidazole DDA motif and its amidoisocytosine based AAD partner.

  DOI：

  10.1021/ol102619u

文献信息

• Solid-state structures of ureidoimidazoles
  作者：Andrea M. McGhee、Jeffrey P. Plante、Colin A. Kilner、Andrew J. Wilson

  DOI：10.1080/10610278.2010.550289

  日期：2011.6.1

  This work outlines the synthesis and solid-state structures of a series of ureidoimidazole derivatives. The ureidoimidazoles all adopt a common tautomeric configuration and possess remarkably consistent features of supramolecular organisation that are affected by both steric factors and proximal hydrogen-bonding functionality.
• Substituent Control over Dimerization Affinity of Triply Hydrogen Bonded Heterodimers
  作者：Adam Gooch、Andrea M. McGhee、Maria L. Pellizzaro、Christopher I. Lindsay、Andrew J. Wilson

  DOI：10.1021/ol102619u

  日期：2011.1.21

  Linear arrays of hydrogen bonds represent important elements of the supramolecular toolkit for receptor design, assembly of supramolecular polymers, and other well-defined supramolecular structures. It is illustrated that remote substituent effects control dimerization affinity in a predictable manner using a conformer independent ureidoimidazole DDA motif and its amidoisocytosine based AAD partner.