1-(2,5-dimethyl-3-thienyl)-7,9-dimethylthieno[3',4':3,4]pyrido[1,2-c][1,3]oxazol-3-one | 758716-59-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: 1-(2,5-dimethyl-3-thienyl)-7,9-dimethylthieno[3',4':3,4]pyrido[1,2-c][1,3]oxazol-3-one
• 英文别名: 1-(2,5-Dimethyl-3-thienyl)-7,9-dimethylthieno-[3',4':3,4]pyrido[1,2-c][1,3]oxazol-3-one；3-(2,5-dimethylthiophen-3-yl)-10,12-dimethyl-4-oxa-11-thia-6-azatricyclo[7.3.0.02,6]dodeca-1(12),2,7,9-tetraen-5-one
• CAS: 758716-59-5
• 化学式: C₁₇H₁₅NO₂S₂
• 分子量: 329.444
• InChiKey: CPBIBFVDZLUZAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  22
• 可旋转键数：
  1
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  86
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-(2,5-dimethyl-3-thienyl)-7,9-dimethylthieno[3',4':3,4]pyrido[1,2-c][1,3]oxazol-3-one 在 palladium on activated charcoal ammonium formate 作用下， 以 乙酸乙酯 为溶剂， 反应 8.0h， 以75%的产率得到1-(2,5-dimethyl-3-thienyl)-7,9-dimethyl-5,6-dihydrothieno[3',4':3,4]pyrido[1,2-c][1,3]oxazol-3-one
  参考文献：
  名称：

  Photochromic Dihetarylethenes: XX. Synthesis and Photochromic Properties of Dithienylethenes with a Fixed Conformation

  摘要：

  A procedure was developed for the synthesis of bis(2,5-dimethyl-3-thienyl)ethenes with partially fixed molecular conformation, and their photochromic properties in solution were studied. The structure of photochromic 1-(2,5-dimethyl-3-thienyl)-7,9-dimethyl-5,6-dihydrothieno[3'4': 3,4]pyrido[1,2-c][1,3]oxazol-3-one, as well as of 1-(2,5-dimethyl-3-thienyl)-7,9-dimethylthieno[3',4' : 3,4]pyrido[1,2-c][1,3]oxazol-3-one possessing no photochromic properties, was determined by X-ray analysis.

  DOI：

  10.1023/b:rujo.0000034913.28011.34
• 作为产物：
  描述：

  4,5-bis(2,5-dimethyl-3-thienyl)-1,3-dioxol-2-one 在 三氟乙酸 作用下， 以 乙醇 为溶剂， 反应 2.5h， 生成 1-(2,5-dimethyl-3-thienyl)-7,9-dimethylthieno[3',4':3,4]pyrido[1,2-c][1,3]oxazol-3-one
  参考文献：
  名称：

  Photochromic Dihetarylethenes: XX. Synthesis and Photochromic Properties of Dithienylethenes with a Fixed Conformation

  摘要：

  A procedure was developed for the synthesis of bis(2,5-dimethyl-3-thienyl)ethenes with partially fixed molecular conformation, and their photochromic properties in solution were studied. The structure of photochromic 1-(2,5-dimethyl-3-thienyl)-7,9-dimethyl-5,6-dihydrothieno[3'4': 3,4]pyrido[1,2-c][1,3]oxazol-3-one, as well as of 1-(2,5-dimethyl-3-thienyl)-7,9-dimethylthieno[3',4' : 3,4]pyrido[1,2-c][1,3]oxazol-3-one possessing no photochromic properties, was determined by X-ray analysis.

  DOI：

  10.1023/b:rujo.0000034913.28011.34