8-fluoro-N-propyl-3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c]isoxazole-1-carboxamide | 1252643-96-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 硫铬烷
• 英文名称: 8-fluoro-N-propyl-3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c]isoxazole-1-carboxamide
• 英文别名: 8-fluoro-N-propyl-3,3a,4,9b-tetrahydrothiochromeno[4,3-c][1,2]oxazole-1-carboxamide
• CAS: 1252643-96-1
• 化学式: C₁₄H₁₇FN₂O₂S
• 分子量: 296.366
• InChiKey: OQGNYBGVLNWSIX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  20
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  66.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  异氰酸丙酯 、 8-fluorotetrahydrothiochromenoisoxazole 以 四氢呋喃 为溶剂， 生成 8-fluoro-N-propyl-3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c]isoxazole-1-carboxamide
  参考文献：
  名称：

  N-Tetrahydrothiochromenoisoxazole-1-carboxamides as selective antagonists of cloned human 5-HT2B

  摘要：

  The serendipitous discovery of N-cyclohexyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c]isoxazole-1-carboxamide as a selective human serotonin 5-HT2B antagonist with K-i of 42 +/- 5 nM is reported herein. A subsequent functional assay indicated little agonist activity compared to 5-HT itself. (c) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.074

文献信息

• N-Tetrahydrothiochromenoisoxazole-1-carboxamides as selective antagonists of cloned human 5-HT2B
  作者：Yoon Jin Kwon、Simon Saubern、James M. Macdonald、Xi-Ping Huang、Vincent Setola、Bryan L. Roth

  DOI：10.1016/j.bmcl.2010.07.074

  日期：2010.9

  The serendipitous discovery of N-cyclohexyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-thiochromeno[4,3-c]isoxazole-1-carboxamide as a selective human serotonin 5-HT2B antagonist with K-i of 42 +/- 5 nM is reported herein. A subsequent functional assay indicated little agonist activity compared to 5-HT itself. (c) 2010 Elsevier Ltd. All rights reserved.