Phenethyl-thiocarbamic acid O-{3-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-1-phenethyl-propyl} ester | 402469-19-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: Phenethyl-thiocarbamic acid O-{3-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-1-phenethyl-propyl} ester
• 英文别名: O-[1-[4-[tert-butyl(dimethyl)silyl]oxy-3-methoxyphenyl]-5-phenylpentan-3-yl] N-(2-phenylethyl)carbamothioate
• CAS: 402469-19-6
• 化学式: C₃₃H₄₅NO₃SSi
• 分子量: 563.877
• InChiKey: GHXBCRRARJNTKM-UHFFFAOYSA-N

物化性质

• 沸点：
  619.6±65.0 °C(Predicted)
• 密度：
  1.064±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  8.15
• 重原子数：
  39
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  71.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Phenethyl-thiocarbamic acid O-{3-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-1-phenethyl-propyl} ester 在 四丁基氟化铵 作用下， 以 四氢呋喃 为溶剂， 生成 Phenethyl Thiocarbamic Acid O-[3-(4-hydroxy-3-methoxyphenyl)-1-phenethylpropyl] 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
• 作为产物：
  描述：

  (E)-3-(4-((tert-butyldimethylsilyl)oxy)-3-methoxyphenyl)acrylaldehyde 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-{3-[4-(tert-butyl-dimethyl-silanyloxy)-3-methoxy-phenyl]-1-phenethyl-propyl} 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