3-(3-Amino-4-chloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide

• 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: 3-(3-Amino-4-chloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide
• 英文别名: 3-(3-amino-4-chlorophenyl)-N-[4-(2-sulfamoylphenyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
• 化学式: C₂₂H₁₉ClN₄O₄S
• 分子量: 470.936
• InChiKey: JNASBJFBNVLJII-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  32
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  145
• 氢给体数：
  3
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  2-(4-氨基苯基)-N-叔丁基苯磺酰胺 在 N,N-二异丙基乙胺 、 三氟乙酸 、 tin(ll) chloride 、 Kaiser oxime resin 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 37.0h， 生成 3-(3-Amino-4-chloro-phenyl)-4,5-dihydro-isoxazole-5-carboxylic acid (2'-sulfamoyl-biphenyl-4-yl)-amide
  参考文献：
  名称：

  Discovery of 3-Amino-4-Chlorophenyl P1 as a novel and potent benzamidine mimic via solid-phase synthesis of an isoxazoline library

  摘要：

  In an effort to identify orally bioavailable factor Xa inhibitors, two isoxazolines libraries were prepared to scan for novel P1 ligands. From this work, 4-chloro-3-aniline was identified as a novel and potent benzamidine mimic. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00130-6

文献信息

• Discovery of 3-Amino-4-Chlorophenyl P1 as a novel and potent benzamidine mimic via solid-phase synthesis of an isoxazoline library
  作者：Patrick Y.S. Lam、Jessica J. Adams、Charles G. Clark、W.Jason Calhoun、Joseph M. Luettgen、Robert M. Knabb、Ruth R. Wexler

  DOI：10.1016/s0960-894x(03)00130-6

  日期：2003.5

  In an effort to identify orally bioavailable factor Xa inhibitors, two isoxazolines libraries were prepared to scan for novel P1 ligands. From this work, 4-chloro-3-aniline was identified as a novel and potent benzamidine mimic. (C) 2003 Elsevier Science Ltd. All rights reserved.