4-sec-butoxy-benzoic acid-(2-dimethylamino-ethyl ester); hydrochloride

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 4-sec-butoxy-benzoic acid-(2-dimethylamino-ethyl ester); hydrochloride
• 英文别名: 4-sec-Butoxy-benzoesaeure-(2-dimethylamino-aethylester); Hydrochlorid；p-sec-Butoxybenzoic acid 2-dimethylaminoethyl ester hydrochloride；2-(dimethylamino)ethyl 4-butan-2-yloxybenzoate;hydrochloride
• 化学式: C₁₅H₂₃NO₃*ClH
• 分子量: 301.813
• InChiKey: ZEPWETZUNSBKFF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.0
• 重原子数：
  20
• 可旋转键数：
  8
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.53
• 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：

  N,N-二甲基乙醇胺 、 alkaline earth salt of/the/ methylsulfuric acid 生成 4-sec-butoxy-benzoic acid-(2-dimethylamino-ethyl ester); hydrochloride
  参考文献：
  名称：

  Theoretical study on cooperative and extra-additive behavior of hydrogen-bonded clusters

  摘要：

  The stabilization energy Delta E(n) and four typical properties of hydrogen bond F-H . . .F in chain-like and cyclic (HF)(n) clusters (n = 1-5) have been calculated using MP2 and three DF levels of theory with the Gaussian 98 program, and 6-31 ++G** bases set. The results demonstrate that the extra-additive or cooperative behavior in (HF)(n) clusters is very obvious. In addition, we studied much larger chain-like (HF)(n) (n = 6, 9, 12, 18, 24) clusters using one of these DF methods.

  DOI：

  10.1007/bf02879812