2-(6,6-dimethyl-5,6-dihydro-4H-benzo[7,8]chromeno[6,5-d]oxazol-2-yl)benzonitrile | 1410804-46-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 萘并吡喃类
• 英文名称: 2-(6,6-dimethyl-5,6-dihydro-4H-benzo[7,8]chromeno[6,5-d]oxazol-2-yl)benzonitrile
• 英文别名: 2-(10,10-Dimethyl-5,11-dioxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),13,15-hexaen-4-yl)benzonitrile；2-(10,10-dimethyl-5,11-dioxa-3-azatetracyclo[11.4.0.02,6.07,12]heptadeca-1(17),2(6),3,7(12),13,15-hexaen-4-yl)benzonitrile
• CAS: 1410804-46-4
• 化学式: C₂₃H₁₈N₂O₂
• 分子量: 354.408
• InChiKey: YIWKHCYKLZHCOY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  27
• 可旋转键数：
  1
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  59
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3,4-二氢-2,2-二甲基-2H-萘并[1,2-B]吡喃-5,6-二酮 、 2-氰基苯甲醛 在 ammonium acetate 、 溶剂黄146 作用下， 以15%的产率得到2-(6,6-dimethyl-5,6-dihydro-4H-benzo[7,8]chromeno[6,5-d]oxazol-2-yl)benzonitrile
  参考文献：
  名称：

  1,3-Azoles from ortho-naphthoquinones: Synthesis of aryl substituted imidazoles and oxazoles and their potent activity against Mycobacterium tuberculosis

  摘要：

  Twenty-three naphthoimidazoles and six naphthoxazoles were synthesised and evaluated against susceptible and rifampicin- and isoniazid-resistant strains of Mycobacterium tuberculosis. Among all the compounds evaluated, fourteen presented MIC values in the range of 0.78 to 6.25 mu g/mL against susceptible and resistant strains of M. tuberculosis, Five structures were solved by X-ray crystallographic analysis. These substances are promising antimycobacterial prototypes. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2012.08.041