(E)-1-<4-<<8-amino-3-aza-3-(tert-butyloxycarbonyl)octamethylene>oxy>phenyl>-2-chloro-1,2-diphenylethylene | 95764-45-7

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 二苯乙烯类
• 英文名称: (E)-1-<4-<<8-amino-3-aza-3-(tert-butyloxycarbonyl)octamethylene>oxy>phenyl>-2-chloro-1,2-diphenylethylene
• 英文别名: (E)-1-(4-{[8-amino-3-aza-3-(tert-butyloxycarbonyl)octamethylene]oxy}phenyl)-2-chloro-1,2-diphenylethylene
• CAS: 95764-45-7
• 化学式: C₃₂H₃₉ClN₂O₃
• 分子量: 535.126
• InChiKey: RHYBLIITUMBPIK-QVIHXGFCSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.59
• 重原子数：
  38.0
• 可旋转键数：
  12.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  64.79
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  (E)-1-<4-<<8-amino-3-aza-3-(tert-butyloxycarbonyl)octamethylene>oxy>phenyl>-2-chloro-1,2-diphenylethylene 、 氯乙酰氯 在 sodium hydroxide 作用下， 以 乙醚 为溶剂， 反应 0.5h， 以64%的产率得到(E)-1-<4-<<3-aza-8-(chloroacetamido)-3-(tert-butyloxycarbonyl)octamethylene>oxy>phenyl>-2-chloro-1,2-diphenylethylene
  参考文献：
  名称：

  Isoxazoles with antipicornavirus activity

  摘要：

  The synthesis and evaluation of a series of 3,5-disubstituted isoxazoles as antipicornavirus agents have led to the discovery of several compounds effective in vitro against rhinovirus type 2 and poliovirus type 2. Compound 32 was found more effective than 4',6-dichloroflavan against both viruses and was evaluated orally in mice infected intracerebrally with polio-2. At 31 mg/kg bid, compound 32 showed a 53% survival rate as compared to 22% for the nonmedicated animals.

  DOI：

  10.1021/jm00383a010
• 作为产物：
  描述：

  (Z/E)-1-<4-(2-bromoethoxy)phenyl>-1,2-diphenyl ethene 在 palladium on activated charcoal 氢气 、 氯 作用下， 以 1,4-二氧六环 、 甲醇 、 四氯化碳 、 乙醚 、 戊醇 、 水 为溶剂， 反应 69.0h， 生成 (E)-1-<4-<<8-amino-3-aza-3-(tert-butyloxycarbonyl)octamethylene>oxy>phenyl>-2-chloro-1,2-diphenylethylene
  参考文献：
  名称：

  Isoxazoles with antipicornavirus activity

  摘要：

  The synthesis and evaluation of a series of 3,5-disubstituted isoxazoles as antipicornavirus agents have led to the discovery of several compounds effective in vitro against rhinovirus type 2 and poliovirus type 2. Compound 32 was found more effective than 4',6-dichloroflavan against both viruses and was evaluated orally in mice infected intracerebrally with polio-2. At 31 mg/kg bid, compound 32 showed a 53% survival rate as compared to 22% for the nonmedicated animals.

  DOI：

  10.1021/jm00383a010