4-(3-trifluoromethylphenyl)-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-thione | 1222170-30-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并恶嗪类
• 英文名称: 4-(3-trifluoromethylphenyl)-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-thione
• 英文别名: 4-[3-(trifluoromethyl)phenyl]-5H-1,4-benzoxazepine-3-thione
• CAS: 1222170-30-0
• 化学式: C₁₆H₁₂F₃NOS
• 分子量: 323.339
• InChiKey: DALAPSAEQWGWKD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  44.6
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  (6E)-6-[[3-(trifluoromethyl)anilino]methylidene]cyclohexa-2,4-dien-1-one 在 sodium tetrahydroborate 、 tetraphosphorus decasulfide 、 三乙胺 、 sodium hydroxide 作用下， 以 1,4-二氧六环 、 甲醇 、 5,5-dimethyl-1,3-cyclohexadiene 、 乙醇 、 苯 为溶剂， 反应 7.0h， 生成 4-(3-trifluoromethylphenyl)-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-thione
  参考文献：
  名称：

  Synthesis and structure–antibacterial activity relationship studies of 4-substituted phenyl-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-thiones

  摘要：

  The synthesis and characterization of a series of 4-substituted phenyl-4,5-dihydrobenzo[f][1,4]oxazepin-3(2H)-thiones were presented. Preliminary in vitro antimicrobial activity of the compounds was assessed against a panel of microorganisms including S. aureus, E. faecalis, P. aeruginosa, E. coli, and C. albicans. Some of the compounds exhibited significantly in vitro antimicrobial activity. The pMIC values were correlated with physicochemical descriptors: Hammett substituent constants (sigma (m) and sigma (p) ) and the lipophilic constant (pi). One statistical significant 2D-QSAR model was obtained with para-substituted compounds. The pMIC values were also correlated with some theoretical descriptors as independent variables and four statistical significant 2D-QSAR models were also obtained with meta-substituted compounds.

  DOI：

  10.1007/s00044-010-9457-4