N-(4-chlorobenzyl)-4-nitro-2-phenyl-1-benzofuran-6-amine | 1335246-71-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: N-(4-chlorobenzyl)-4-nitro-2-phenyl-1-benzofuran-6-amine
• 英文别名: N-[(4-chlorophenyl)methyl]-4-nitro-2-phenyl-1-benzofuran-6-amine
• CAS: 1335246-71-3
• 化学式: C₂₁H₁₅ClN₂O₃
• 分子量: 378.815
• InChiKey: OYDMDVXBMFCYTI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  27
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  71
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-Phenyl-ethanone O-(3,5-dinitro-phenyl)-oxime 在 盐酸 、 iron(III) chloride hexahydrate 、 甲烷 、 一水合肼 、 溶剂黄146 作用下， 以 甲醇 、 乙醇 、 水 为溶剂， 反应 4.5h， 生成 N-(4-chlorobenzyl)-4-nitro-2-phenyl-1-benzofuran-6-amine 、 1-(4-chlorobenzyl)-6-nitro-2-phenyl-1H-indol-4-ol
  参考文献：
  名称：

  Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles

  摘要：

  A series of 2-arylhydroxynitroindoles were prepared and tested for antifungal activity in vitro. The preliminary bioassays indicated that some compounds are comparable to the commercial fungicide (triadimefon). To further explore the structure-activity relationships, the data set of the seventeen structures and their quantitative values of antifungal activities were used for QSAR modeling. Based on the obtained QSAR models four new chemical compounds were designed, synthesized and tested in fungicidal assays. Reasonable correspondence between the experimental and predicted values of antifungal activity was observed. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.07.008