1-(3-氯丙基)-3-环己基脲 | 14848-54-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: 1-(3-氯丙基)-3-环己基脲
• 英文名称: 1-(3-chloropropyl)-3-cyclohexylurea
• 英文别名: Urea, 1-(3-chloropropyl)-3-cyclohexyl-
• CAS: 14848-54-5
• 化学式: C₁₀H₁₉ClN₂O
• 分子量: 218.727
• InChiKey: HDOYDJRZQZWQTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  41.1
• 氢给体数：
  2
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  1-(3-氯丙基)-3-环己基脲 在 caesium carbonate 、 溶剂黄146 作用下， 以 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 生成 1-Cyclohexyl-3-[3-[4-[3-(cyclohexylamino)-6-methylimidazo[1,2-a]pyridin-2-yl]-2-methoxyphenoxy]propyl]urea
  参考文献：
  名称：

  Synthesis and Structure–Activity Relationship Studies of Novel Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase

  摘要：

  Current research leads to the assumption that drugs affecting more than one target could result in a more efficient treatment of diseases and fewer safety concerns. Administration of drugs inhibiting only one branch of the arachidonic acid cascade is usually accompanied by side effects. We therefore designed and synthesized a library of hybrid molecules incorporating an imidazo[1,2-a]pyridine and an urea moiety as novel soluble epoxide hydrolase (sEH)/5-lipoxygenase (5-LO) dual inhibitors. Evaluation of the compounds was accomplished by in vitro testing using recombinant enzyme assays.

  DOI：

  10.1021/jm301617j
• 作为产物：
  描述：

  3-氯丙基异氰酸酯 、 环己胺 以 二氯甲烷 为溶剂， 以64%的产率得到1-(3-氯丙基)-3-环己基脲
  参考文献：
  名称：

  Synthesis and Structure–Activity Relationship Studies of Novel Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase

  摘要：

  Current research leads to the assumption that drugs affecting more than one target could result in a more efficient treatment of diseases and fewer safety concerns. Administration of drugs inhibiting only one branch of the arachidonic acid cascade is usually accompanied by side effects. We therefore designed and synthesized a library of hybrid molecules incorporating an imidazo[1,2-a]pyridine and an urea moiety as novel soluble epoxide hydrolase (sEH)/5-lipoxygenase (5-LO) dual inhibitors. Evaluation of the compounds was accomplished by in vitro testing using recombinant enzyme assays.

  DOI：

  10.1021/jm301617j

文献信息

• The Synthesis of Potential Anticancer Agents. XXXVI. N-Nitrosoureas.¹ II. Haloalkyl Derivatives
  作者：Thomas P. Johnston、George S. McCaleb、Pamela S. Opliger、John A. Montgomery

  DOI：10.1021/jm00324a026

  日期：1966.11
• Synthesis and Structure–Activity Relationship Studies of Novel Dual Inhibitors of Soluble Epoxide Hydrolase and 5-Lipoxygenase
  作者：Karin Meirer、Carmen B. Rödl、Joanna M. Wisniewska、Sven George、Ann-Kathrin Häfner、Estel·la Buscató、Franca-Maria Klingler、Steffen Hahn、Dirk Berressem、Sandra K. Wittmann、Dieter Steinhilber、Bettina Hofmann、Ewgenij Proschak

  DOI：10.1021/jm301617j

  日期：2013.2.28

  Current research leads to the assumption that drugs affecting more than one target could result in a more efficient treatment of diseases and fewer safety concerns. Administration of drugs inhibiting only one branch of the arachidonic acid cascade is usually accompanied by side effects. We therefore designed and synthesized a library of hybrid molecules incorporating an imidazo[1,2-a]pyridine and an urea moiety as novel soluble epoxide hydrolase (sEH)/5-lipoxygenase (5-LO) dual inhibitors. Evaluation of the compounds was accomplished by in vitro testing using recombinant enzyme assays.