1-(2-chloro-1-cyclohexenyl)ethyl[3-(4-chloromethylphenyl)-4-isoxazolyl]carbamate | 839718-14-8

• 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-chloro-1-cyclohexenyl)ethyl[3-(4-chloromethylphenyl)-4-isoxazolyl]carbamate
• 英文别名: 1-(2-chlorocyclohexen-1-yl)ethyl N-[3-[4-(chloromethyl)phenyl]-1,2-oxazol-4-yl]carbamate
• CAS: 839718-14-8
• 化学式: C₁₉H₂₀Cl₂N₂O₃
• 分子量: 395.285
• InChiKey: UWPQVCFYDNTYTM-UHFFFAOYSA-N

物化性质

• 沸点：
  516.8±50.0 °C(Predicted)
• 密度：
  1.33±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(2-chloro-1-cyclohexenyl)ethyl[3-(4-chloromethylphenyl)-4-isoxazolyl]carbamate 在 lithium hydroxide 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 27.0h， 生成 3-(4-{4-[1-(2-chloro-1-cyclohexenyl)ethoxycarbonylamino]-3-isoxazolyl}-benzylsulfanyl)propionic acid
  参考文献：
  名称：

  Synthesis and evaluation of isoxazole derivatives as lysophosphatidic acid (LPA) antagonists

  摘要：

  A series of isoxazole derivatives were synthesized and their antagonistic activities against LPA stimulation on both LPA(1)/ CHO cells and rHSC cells were evaluated. Among them, 3 -(4-{4- [1 -(2-chloro-cyclopent-1-enyl) -ethoxycarbonylamino] -isoxazol - 3- yl}-benzylsulfanyl)-propionic acid (34) showed the most potent activities. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.024
• 作为产物：
  描述：

  2-氯-1-甲酰基-1-环己烯 在 二苯基磷酸 、 三乙胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 2.5h， 生成 1-(2-chloro-1-cyclohexenyl)ethyl[3-(4-chloromethylphenyl)-4-isoxazolyl]carbamate
  参考文献：
  名称：

  Synthesis and evaluation of isoxazole derivatives as lysophosphatidic acid (LPA) antagonists

  摘要：

  A series of isoxazole derivatives were synthesized and their antagonistic activities against LPA stimulation on both LPA(1)/ CHO cells and rHSC cells were evaluated. Among them, 3 -(4-{4- [1 -(2-chloro-cyclopent-1-enyl) -ethoxycarbonylamino] -isoxazol - 3- yl}-benzylsulfanyl)-propionic acid (34) showed the most potent activities. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.04.024

文献信息

• Synthesis and evaluation of isoxazole derivatives as lysophosphatidic acid (LPA) antagonists
  作者：Takashi Yamamoto、Koichi Fujita、Sayaka Asari、Akira Chiba、Yuka Kataba、Koji Ohsumi、Naoko Ohmuta、Yuko Iida、Chiori Ijichi、Satoshi Iwayama、Naoyuki Fukuchi、Masataka Shoji

  DOI：10.1016/j.bmcl.2007.04.024

  日期：2007.7

  A series of isoxazole derivatives were synthesized and their antagonistic activities against LPA stimulation on both LPA(1)/ CHO cells and rHSC cells were evaluated. Among them, 3 -(4-4- [1 -(2-chloro-cyclopent-1-enyl) -ethoxycarbonylamino] -isoxazol - 3- yl}-benzylsulfanyl)-propionic acid (34) showed the most potent activities. (c) 2007 Elsevier Ltd. All rights reserved.