di(3-pyridylmethyloxy)(methyl)octadecylsilane | 1407229-61-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: di(3-pyridylmethyloxy)(methyl)octadecylsilane
• CAS: 1407229-61-1
• 化学式: C₃₁H₅₂N₂O₂Si
• 分子量: 512.852
• InChiKey: XXUHDGULLVDKEN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.54
• 重原子数：
  36.0
• 可旋转键数：
  23.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.68
• 拓扑面积：
  44.24
• 氢给体数：
  0.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  3-吡啶甲醇 、 甲基十八烷基二氯化硅烷 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 22.0h， 以46%的产率得到di(3-pyridylmethyloxy)(methyl)octadecylsilane
  参考文献：
  名称：

  Pyridylmethylsilanes as dicarboxyacid receptors: Experimental and theoretical study

  摘要：

  A series of literature known (1-3) [1-4] and new Si-tripodal receptors for anion sensing, based on 1-3 pyridylmethyl functionalized side arms as recognition sites, was designed, successfully synthesized and characterized by H-1 and C-13 NMR spectra (4-9). These ligands showed high selectivity and strong binding affinity toward investigated dicarboxyacid anions. The complexes formation was confirmed by F-19 NMR spectra.All supramolecular complexes were structurally authenticated using parametric method 5 (PM5) with the MO-G for SCIGRESS program. The results brought information of the type and nature of intermolecular interactions present in the complexes and extended structures. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.05.069