(Carbamoyl-p-tolyl-methyl)-carbamic acid tert-butyl ester | 955999-09-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (Carbamoyl-p-tolyl-methyl)-carbamic acid tert-butyl ester
• CAS: 955999-09-4
• 化学式: C₁₄H₂₀N₂O₃
• 分子量: 264.324
• InChiKey: PFJRKAGPMULCNP-UHFFFAOYSA-N

物化性质

• 沸点：
  447.3±45.0 °C(Predicted)
• 密度：
  1.124±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.05
• 重原子数：
  19.0
• 可旋转键数：
  3.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  81.42
• 氢给体数：
  2.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  (Carbamoyl-p-tolyl-methyl)-carbamic acid tert-butyl ester 在 TEA 、 三氟乙酸酐 作用下， 以 四氢呋喃 为溶剂， 反应 14.0h， 以100%的产率得到N-Boc-amino-(4'-methylphenyl)acetonitrile
  参考文献：
  名称：

  Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure

  摘要：

  Structure-activity relationships (SAR) of 1 against HCV NS5B polymerase were described. SAR explorations and further structure-based design led to the identifications of 2 and 3 as novel HCV NS5B inhibitors. X-ray structure of 3 in complex with NS5B polymerase was obtained at a resolution of 2.2A, and confirmed the design.

  DOI：

  10.1016/j.bmcl.2006.09.095
• 作为产物：
  描述：

  氨基-P-甲苯基乙酸 在 sodium hydroxide 、 TEA 作用下， 以 四氢呋喃 、 1,4-二氧六环 为溶剂， 反应 12.5h， 生成 (Carbamoyl-p-tolyl-methyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  Novel thiazolones as HCV NS5B polymerase allosteric inhibitors: Further designs, SAR, and X-ray complex structure

  摘要：

  Structure-activity relationships (SAR) of 1 against HCV NS5B polymerase were described. SAR explorations and further structure-based design led to the identifications of 2 and 3 as novel HCV NS5B inhibitors. X-ray structure of 3 in complex with NS5B polymerase was obtained at a resolution of 2.2A, and confirmed the design.

  DOI：

  10.1016/j.bmcl.2006.09.095