(5-(4-(phenylcarbamoyl)butyl)isoxazol-3-yl)methyl methanesulfonate | 1246465-47-3

• 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: (5-(4-(phenylcarbamoyl)butyl)isoxazol-3-yl)methyl methanesulfonate
• 英文别名: [5-(5-Anilino-5-oxopentyl)-1,2-oxazol-3-yl]methyl methanesulfonate
• CAS: 1246465-47-3
• 化学式: C₁₆H₂₀N₂O₅S
• 分子量: 352.411
• InChiKey: GHALYTNYDBHAAS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  24
• 可旋转键数：
  9
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  107
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  potassium cyanide 、 (5-(4-(phenylcarbamoyl)butyl)isoxazol-3-yl)methyl methanesulfonate 以 二甲基亚砜 为溶剂， 反应 0.75h， 以66%的产率得到5-[3-(cyanomethyl)-1,2-oxazol-5-yl]-N-phenylpentanamide
  参考文献：
  名称：

  Design and synthesis of novel isoxazole-based HDAC inhibitors

  摘要：

  A series of isoxazole-based histone deacetylase (HDAC) inhibitors structurally related to SAHA were designed and synthesized. The isoxazole moiety was inserted in the vicinity of the Zn(2+)-binding group in order to check its participation in the coordinating process. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.06.035
• 作为产物：
  描述：

  5-(3-(hydroxymethyl)isoxazol-5-yl)-N-phenylpentanamide 、 甲基磺酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以79%的产率得到(5-(4-(phenylcarbamoyl)butyl)isoxazol-3-yl)methyl methanesulfonate
  参考文献：
  名称：

  Design and synthesis of novel isoxazole-based HDAC inhibitors

  摘要：

  A series of isoxazole-based histone deacetylase (HDAC) inhibitors structurally related to SAHA were designed and synthesized. The isoxazole moiety was inserted in the vicinity of the Zn(2+)-binding group in order to check its participation in the coordinating process. (C) 2010 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2010.06.035

文献信息

• Design and synthesis of novel isoxazole-based HDAC inhibitors
  作者：Paola Conti、Lucia Tamborini、Andrea Pinto、Laura Sola、Roberta Ettari、Ciro Mercurio、Carlo De Micheli

  DOI：10.1016/j.ejmech.2010.06.035

  日期：2010.9

  A series of isoxazole-based histone deacetylase (HDAC) inhibitors structurally related to SAHA were designed and synthesized. The isoxazole moiety was inserted in the vicinity of the Zn(2+)-binding group in order to check its participation in the coordinating process. (C) 2010 Elsevier Masson SAS. All rights reserved.