3-(9-julolidylvinylene)-8H,12H-6,7,10,11-tetrahydroquinolizino-1,4-benzoxazin-2-one | 137334-96-4

• 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: 3-(9-julolidylvinylene)-8H,12H-6,7,10,11-tetrahydroquinolizino-1,4-benzoxazin-2-one
• CAS: 137334-96-4
• 化学式: C₂₄H₂₅N₃O₂
• 分子量: 387.481
• InChiKey: SLSOSGMMBVYCHL-VQHVLOKHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.12
• 重原子数：
  29.0
• 可旋转键数：
  3.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  49.58
• 氢给体数：
  0.0
• 氢受体数：
  5.0

反应信息

• 作为产物：
  描述：

  9-醛基久洛尼定 、 7-(二甲氨基)-3-甲基-1,4-苯并恶嗪-2-酮 在 乙酸酐 作用下， 反应 5.0h， 以13%的产率得到3-(9-julolidylvinylene)-8H,12H-6,7,10,11-tetrahydroquinolizino-1,4-benzoxazin-2-one
  参考文献：
  名称：

  Photophysical properties of styryl derivatives of aminobenzoxazinones

  摘要：

  The spectra, fluorescence quantum yields, and lifetimes of styryl derivatives of (dimethylamino)bezoxazinone in various solvents are reported. The results show that the main chromophore is the aminobenzoxazinone moiety and the para-substituted styryl moiety is a substituent as a whole. Therefore, these compounds do not behave as stilbene derivatives in spite of analogy in chemical structure. The effect of the substituent in the para position of the styryl moiety has been carefully examined with the help of quantum mechanical calculations by PPP and CNDO/S methods. The possibilities of internal rotation leading in particular to twisted intramolecular charge transfer (TICT) states are discussed.

  DOI：

  10.1021/j100181a035

文献信息

• Photophysical properties of styryl derivatives of aminobenzoxazinones
  作者：S. Fery-Forgues、M. T. Le Bris、J. C. Mialocq、J. Pouget、W. Rettig、B. Valeur

  DOI：10.1021/j100181a035

  日期：1992.1

  The spectra, fluorescence quantum yields, and lifetimes of styryl derivatives of (dimethylamino)bezoxazinone in various solvents are reported. The results show that the main chromophore is the aminobenzoxazinone moiety and the para-substituted styryl moiety is a substituent as a whole. Therefore, these compounds do not behave as stilbene derivatives in spite of analogy in chemical structure. The effect of the substituent in the para position of the styryl moiety has been carefully examined with the help of quantum mechanical calculations by PPP and CNDO/S methods. The possibilities of internal rotation leading in particular to twisted intramolecular charge transfer (TICT) states are discussed.