2,9-dioxo-4,7,16,21-pentaoxa-1,10-diaza-5n-tetradecylbicyclo<8.8.5>tricosane | 131618-70-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 2,9-dioxo-4,7,16,21-pentaoxa-1,10-diaza-5n-tetradecylbicyclo<8.8.5>tricosane
• CAS: 131618-70-7
• 化学式: C₃₀H₅₆N₂O₇
• 分子量: 556.784
• InChiKey: KCPZHTKLVPWVCO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.21
• 重原子数：
  39.0
• 可旋转键数：
  13.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.93
• 拓扑面积：
  86.77
• 氢给体数：
  0.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  2,9-dioxo-4,7,16,21-pentaoxa-1,10-diaza-5n-tetradecylbicyclo<8.8.5>tricosane 在 硼烷四氢呋喃络合物 作用下， 以 四氢呋喃 为溶剂， 反应 16.0h， 以60%的产率得到4,7,13,16,21-pentaoxa-1,10-diaza-5n-tetradecylbicyclo<8.8.5>tricosane
  参考文献：
  名称：

  Lipophilic derivatives of [2.2.1]- and [2.2.2]cryptands: thermodynamics of micellization of their alkali and alkaline-earth cryptates

  摘要：

  Critical micelle concentrations (cmc's) were measured at several temperatures in the range 8-32-degrees-C for previously unknown 2-n-C14H29-[2.2.1], cryptand 1, in the presence of 1 equiv of either Na+ or Ca2+. Thermodynamic parameters for micelle formation by the complexes were assessed by using the cmc dependence on temperature, DELTA-H-degrees(mic), which was found to be 3.5 kJ/mol (0.84 kcal/mol) for Na+.1, (cmc at 26-degrees-C = 0.092 mM), and 8.4 kJ/mol (2.0 kcal/mol) for Ca2+.2 (cmc at 26-degrees-C = 0.583 mM). DELTA-S-degrees(mic) was 0.09 kJ/mol K for both complexes. The overall micellization process is entropy driven (large T-DELTA-S-degrees) while the major difference between the two complexes is of enthalpic origin. These results are compared to the ones observed for the K+ and Ba2+ complexes of known 2-n-C14H29-[2.2.2]cryptand. These observations help quantitate the problem of micellar surface charge.

  DOI：

  10.1021/jo00004a034
• 作为产物：
  描述：

  (1,2-hexadecanediyldioxy)diacetic acid 在 吡啶 、 草酰氯 、 三乙胺 作用下， 以 苯 为溶剂， 反应 60.0h， 生成 2,9-dioxo-4,7,16,21-pentaoxa-1,10-diaza-5n-tetradecylbicyclo<8.8.5>tricosane
  参考文献：
  名称：

  Lipophilic derivatives of [2.2.1]- and [2.2.2]cryptands: thermodynamics of micellization of their alkali and alkaline-earth cryptates

  摘要：

  Critical micelle concentrations (cmc's) were measured at several temperatures in the range 8-32-degrees-C for previously unknown 2-n-C14H29-[2.2.1], cryptand 1, in the presence of 1 equiv of either Na+ or Ca2+. Thermodynamic parameters for micelle formation by the complexes were assessed by using the cmc dependence on temperature, DELTA-H-degrees(mic), which was found to be 3.5 kJ/mol (0.84 kcal/mol) for Na+.1, (cmc at 26-degrees-C = 0.092 mM), and 8.4 kJ/mol (2.0 kcal/mol) for Ca2+.2 (cmc at 26-degrees-C = 0.583 mM). DELTA-S-degrees(mic) was 0.09 kJ/mol K for both complexes. The overall micellization process is entropy driven (large T-DELTA-S-degrees) while the major difference between the two complexes is of enthalpic origin. These results are compared to the ones observed for the K+ and Ba2+ complexes of known 2-n-C14H29-[2.2.2]cryptand. These observations help quantitate the problem of micellar surface charge.

  DOI：

  10.1021/jo00004a034