1-(2-chlorophenyl)ethyl[3-(4-chloromethylphenyl)isoxazolyl]-carbamate | 839718-05-7

• 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-chlorophenyl)ethyl[3-(4-chloromethylphenyl)isoxazolyl]-carbamate
• 英文别名: 1-(2-Chlorophenyl)ethyl [3-(4-chloromethylphenyl)isoxazolyl]carbamate；1-(2-chlorophenyl)ethyl N-[3-[4-(chloromethyl)phenyl]-1,2-oxazol-4-yl]carbamate
• CAS: 839718-05-7
• 化学式: C₁₉H₁₆Cl₂N₂O₃
• 分子量: 391.254
• InChiKey: TYJLRSMHBHTMBV-UHFFFAOYSA-N

物化性质

• 沸点：
  519.1±50.0 °C(Predicted)
• 密度：
  1.359±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  26
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.16
• 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-chlorophenyl)ethyl[3-(4-chloromethylphenyl)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 2-(4-{4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-isoxazolyl}benzylsulfanyl)-ethanesulfonic 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：

  甲基3-[4-(氯甲基)苯基]-1,2-恶唑-4-羧酸酯 在 lithium hydroxide 、 二苯基磷酸 、 三乙胺 作用下， 以 四氢呋喃 、 甲苯 为溶剂， 反应 3.0h， 生成 1-(2-chlorophenyl)ethyl[3-(4-chloromethylphenyl)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

• Novel azole compound
  申请人：Yamamoto Takashi

  公开号：US20060194850A1

  公开（公告）日：2006-08-31

  Azole compounds represented by formula I: wherein ring A is isoxazole and the like, R1 is a substituted or unsubstituted aryl group and the like, R2 is a hydrogen atom and the like, and R3 is a substituted or unsubstituted alkyl group and the like, and pharmaceutically acceptable salts thereof inhibit the physiological activity of lysophosphatidic acid (LPA), and are useful as for the prophylaxis or treatment of diseases in which inhibition of the physiological activity of LPA is useful for the prophylaxis or treatment thereof, such as diseases involving the LPA receptor.

  由公式I表示的唑类化合物： 其中环A是异噁唑等，R1是取代的或未取代的芳基团等，R2是氢原子等，R3是取代的或未取代的烷基团等，以及药用可接受的盐，可以抑制溶血磷脂酸（LPA）的生理活性，并且用于预防或治疗抑制LPA生理活性对预防或治疗有用的疾病，如涉及LPA受体的疾病。
• NOVEL AZOLE COMPOUND
  申请人：YAMAMOTO Takashi

  公开号：US20090170911A1

  公开（公告）日：2009-07-02

  Azole compounds represented by formula I: wherein ring A is isoxazole and the like, R1 is a substituted or unsubstituted aryl group and the like, R2 is a hydrogen atom and the like, and R3 is a substituted or unsubstituted alkyl group and the like, and pharmaceutically acceptable salts thereof inhibit the physiological activity of lysophosphatidic acid (LPA), and are useful as for the prophylaxis or treatment of diseases in which inhibition of the physiological activity of LPA is useful for the prophylaxis or treatment thereof, such as diseases involving the LPA receptor.

  公式I所代表的氮杂环化合物：其中环A为异噁唑类环等，R1为取代或未取代芳基基团等，R2为氢原子等，R3为取代或未取代烷基基团等，以及其药学上可接受的盐，能够抑制溶血磷脂酸（LPA）的生理活性，适用于预防或治疗需要抑制LPA生理活性的疾病，如涉及LPA受体的疾病。
• 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.