Phenethyl-thiocarbamic acid O-(1-{2-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-ethyl}-4-phenyl-butyl) ester | 590365-96-1

• 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: Phenethyl-thiocarbamic acid O-(1-{2-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-ethyl}-4-phenyl-butyl) ester
• CAS: 590365-96-1
• 化学式: C₃₄H₄₇NO₃SSi
• 分子量: 577.904
• InChiKey: ZFDQCFYCKRQRLQ-UHFFFAOYSA-N

物化性质

• 沸点：
  634.6±65.0 °C(Predicted)
• 密度：
  1.058±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.54
• 重原子数：
  40.0
• 可旋转键数：
  14.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  39.72
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  Phenethyl-thiocarbamic acid O-(1-{2-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-ethyl}-4-phenyl-butyl) ester 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 生成 O-[1-(4-hydroxy-3-methoxyphenyl)-6-phenylhexan-3-yl] N-(2-phenylethyl)carbamothioate
  参考文献：
  名称：

  Chain-Branched acyclic phenethylthiocarbamates as vanilloid receptor antagonists

  摘要：

  A series of acyclic phenethylthiocarbamate derivatives have been synthesized, and their antagonist effect against vanilloid receptor tested. Chain branching led to a significant change in antagonist activity of the parent molecule. Ethyl-branched le showed a 6.3 muM Of IC50 value in Ca-45(2+)-influx assay. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00178-1
• 作为产物：
  描述：

  Coniferaldehyde 在 palladium on activated charcoal 氢气 、 sodium hydride 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 Phenethyl-thiocarbamic acid O-(1-{2-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-ethyl}-4-phenyl-butyl) ester
  参考文献：
  名称：

  Chain-Branched acyclic phenethylthiocarbamates as vanilloid receptor antagonists

  摘要：

  A series of acyclic phenethylthiocarbamate derivatives have been synthesized, and their antagonist effect against vanilloid receptor tested. Chain branching led to a significant change in antagonist activity of the parent molecule. Ethyl-branched le showed a 6.3 muM Of IC50 value in Ca-45(2+)-influx assay. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00178-1