N-(2-(7-methoxynaphthalen-1-yl)ethyl)acetamide compound with ethane-1,2-diol (1:1) | 1259393-47-9

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: N-(2-(7-methoxynaphthalen-1-yl)ethyl)acetamide compound with ethane-1,2-diol (1:1)
• CAS: 1259393-47-9
• 化学式: C₂H₆O₂*C₁₅H₁₇NO₂
• 分子量: 305.374
• InChiKey: RCHPBZPRNRRJOH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  22.0
• 可旋转键数：
  5.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  78.79
• 氢给体数：
  3.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  乙二醇 、 阿戈美拉汀 反应 5.0h， 以98%的产率得到N-(2-(7-methoxynaphthalen-1-yl)ethyl)acetamide compound with ethane-1,2-diol (1:1)
  参考文献：
  名称：

  Structures of Polymorphic Agomelatine and Its Cocrystals with Acetic Acid and Ethylene Glycol

  摘要：

  Two polymorphic structures of Form II and Form III of agomelatine were determined by single and powder X-ray diffraction, respectively, in which the agomelatine molecules are linked through the intermolecular hydrogen bonding interactions to form a one-dimensional (1D) chain, and the ID chains are further packed through interchain pi center dot center dot center dot pi and C-H center dot center dot center dot pi interactions to generate the three-dimensional (3D) structures. Two agomelatine cocrystals with acetic acid (1) and ethylene glycol (2) were synthesized, and their structures were determined by single and powder X-ray diffraction, respectively, in which the acetic acid molecules in 1 alternately link the agomelatine molecules to form I D right-handed and left-handed helical chains, while the alternately linking of agomelatine molecules by ethylene glycol molecules in 2 generates the homochiral right-handed helical chains. After the formation of cocrystals of 1 and 2, the melting points dramatically decrease, and the solubility is approximately twice as large as that of Form II.

  DOI：

  10.1021/cg101234p