7-(β,β-diethylamino)ethoxycoumarin hydrochloride | 75929-26-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 7-(β,β-diethylamino)ethoxycoumarin hydrochloride
• 英文别名: 7-[2-(N,N-diethylamino)ethoxy]chromen-2-one hydrochloride；7-[2-(diethylamino)ethoxy]-2H-chromen-2-one hydrochloride；7-[2-(diethylamino)ethoxy]chromen-2-one;hydrochloride
• CAS: 75929-26-9
• 化学式: C₁₅H₁₉NO₃*ClH
• 分子量: 297.782
• InChiKey: BQIWIKSCRUCFDM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.94
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  38.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  7-羟基香豆素 在 盐酸 、 potassium carbonate 作用下， 以 乙醇 、 丙酮 为溶剂， 反应 0.25h， 生成 7-(β,β-diethylamino)ethoxycoumarin hydrochloride
  参考文献：
  名称：

  Synthesis and pharmacological activity of O-aminoalkyl derivatives of 7-hydroxycoumarin

  摘要：

  A series of novel O-aminoalkyl substituted 7-hydroxycoumarins were synthesized and evaluated for antibacterial and anticancer toxicity. Two different synthetic procedures, conventional and microwave assisted were used, and the structures of the compounds were confirmed by IR. H-1, C-13 NMR and MAS spectroscopic data. The molecular and crystal structures of 8-acetyl-7-(2-(1-morpholino)ethoxy) 4-methylchromen-2-one in solid state were analyzed by single crystal X-ray diffraction. The compound crystallizes in the monoclinic space group P2(1)/c. The main driving forces for the supramolecular structure are the C-H center dot center dot center dot O hydrogen bonds and the it pi...pi it intermolecular interactions. The most active compounds are those, where the O-aminoalkyl substituent has N,N-diethylamino part, and acetyl group is at C6 or at C8 atoms. (C) 2011 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2011.03.006