1-butyl-5-cyano-2-(4-fluoroanilino)-1H-benzimidazole | 1049799-21-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 1-butyl-5-cyano-2-(4-fluoroanilino)-1H-benzimidazole
• 英文别名: 1-Butyl-2-(4-fluoroanilino)benzimidazole-5-carbonitrile
• CAS: 1049799-21-4
• 化学式: C₁₈H₁₇FN₄
• 分子量: 308.358
• InChiKey: DZKHHMIANPJLSG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  53.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  4-氟苯基异硫氰酸酯 、 3-amino-4-butylaminobenzonitrile 在 Celite 、 N,N-二异丙基乙胺 、 copper(l) chloride 作用下， 以 甲苯 、 乙腈 为溶剂， 反应 1.0h， 以48.7%的产率得到1-butyl-5-cyano-2-(4-fluoroanilino)-1H-benzimidazole
  参考文献：
  名称：

  Synthesis, potent anti-staphylococcal activity and QSARs of some novel 2-anilinobenzazoles

  摘要：

  Synthesis and anti-staphylococcal activity of a number of substituted 2-anilinobenzimidazoles, benzothiazoles and benzoxazoles are reported. The anti-staphylococcal activities were evaluated in standard in vitro MIC assay method. While anilinobenzimidazole derivatives 11-45 showed very potent anti-staphylococcal activities (greatest activity with an MIC value of 0.095 mu g/mL), none of the 2-anilinobenzothiazoles and benzoxazole derivatives exhibited inhibitory activity. QSAR analysis of the anilinobenzimidazoles was studied on the relationship between the anti-staphylococcal activity (MIC in mu g/ml) and extrapolated log k(w) values. (c) 2007 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2007.10.009

文献信息

• Synthesis, potent anti-staphylococcal activity and QSARs of some novel 2-anilinobenzazoles
  作者：Seçkin Özden、Dilek Atabey、Sulhiye Yıldız、Hakan Göker

  DOI：10.1016/j.ejmech.2007.10.009

  日期：2008.7

  Synthesis and anti-staphylococcal activity of a number of substituted 2-anilinobenzimidazoles, benzothiazoles and benzoxazoles are reported. The anti-staphylococcal activities were evaluated in standard in vitro MIC assay method. While anilinobenzimidazole derivatives 11-45 showed very potent anti-staphylococcal activities (greatest activity with an MIC value of 0.095 mu g/mL), none of the 2-anilinobenzothiazoles and benzoxazole derivatives exhibited inhibitory activity. QSAR analysis of the anilinobenzimidazoles was studied on the relationship between the anti-staphylococcal activity (MIC in mu g/ml) and extrapolated log k(w) values. (c) 2007 Elsevier Masson SAS. All rights reserved.