1-(5-(tert-Butyl)isoxazol-3-yl)-3-(2-(trifluoromethyl)phenyl)urea | 304440-06-0

• 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: 1-(5-(tert-Butyl)isoxazol-3-yl)-3-(2-(trifluoromethyl)phenyl)urea
• 英文别名: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[2-(trifluoromethyl)phenyl]urea
• CAS: 304440-06-0
• 化学式: C₁₅H₁₆F₃N₃O₂
• 分子量: 327.306
• InChiKey: QLYRYTTVTAYDLF-UHFFFAOYSA-N

物化性质

• 沸点：
  325.7±42.0 °C(Predicted)
• 密度：
  1.330±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  23
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  67.2
• 氢给体数：
  2
• 氢受体数：
  6

安全信息

• 海关编码：
  2934999090

反应信息

• 作为产物：
  描述：

  3-氨基-5-叔丁基异唑 、 2-(三氟甲基)苯基异氰酸酯 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 1-(5-(tert-Butyl)isoxazol-3-yl)-3-(2-(trifluoromethyl)phenyl)urea
  参考文献：
  名称：

  Discovery of a new class of p38 kinase inhibitors

  摘要：

  The MAP kinase p38 has been implicated in cytokine signaling, and its inhibitors are potentially useful for the treatment of arthritis and osteoporosis. Novel small-molecule inhibitors of p38 kinase were derived from a combinatorial chemistry effort and exhibit activity in the nanomolar range. Very steep structure-activity relationships are observed within this class. (C) 2000 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(00)00270-5

文献信息

• Discovery of a new class of p38 kinase inhibitors
  作者：Jacques Dumas、Robert Sibley、Bernd Riedl、Mary Katherine Monahan、Wendy Lee、Timothy B Lowinger、Anikó M Redman、Jeffrey S Johnson、Jill Kingery-Wood、William J Scott、Roger A Smith、Mark Bobko、Robert Schoenleber、Gerald E Ranges、Timothy J Housley、Ajay Bhargava、Scott M Wilhelm、Alka Shrikhande

  DOI：10.1016/s0960-894x(00)00270-5

  日期：2000.9

  The MAP kinase p38 has been implicated in cytokine signaling, and its inhibitors are potentially useful for the treatment of arthritis and osteoporosis. Novel small-molecule inhibitors of p38 kinase were derived from a combinatorial chemistry effort and exhibit activity in the nanomolar range. Very steep structure-activity relationships are observed within this class. (C) 2000 Elsevier Science Ltd. All rights reserved.