2-{7-chloro-6-methyl-2-oxo-4-[3-(5-oxo-4,5-dihydro-1,2,4-thiadiazol-3-yl)phenyl]-2H-chromen-3-yl}-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide | 566945-23-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 新黄酮类化合物
• 英文名称: 2-{7-chloro-6-methyl-2-oxo-4-[3-(5-oxo-4,5-dihydro-1,2,4-thiadiazol-3-yl)phenyl]-2H-chromen-3-yl}-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
• 英文别名: 2-[7-chloro-6-methyl-2-oxo-4-[3-(5-oxo-4H-1,2,4-thiadiazol-3-yl)phenyl]chromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
• CAS: 566945-23-1
• 化学式: C₂₇H₁₆ClF₄N₃O₄S
• 分子量: 589.954
• InChiKey: OCOUKSQCBDXRCM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  40
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  122
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-[7-chloro-4-[3-[(E)-N'-hydroxycarbamimidoyl]phenyl]-6-methyl-2-oxochromen-3-yl]-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide 、 N,N'-硫羰基二咪唑 、 水 、 盐酸 在 tetrahydro-furan ethyl acetate 、 氯化钠 、 magnesium sulfate 、 trifluoroborane diethyl ether 、 水 、 chloroform methanol 作用下， 以 四氢呋喃 为溶剂， 反应 15.0h， 以to obtain the title compound (0.801 g, yield 68%)的产率得到2-{7-chloro-6-methyl-2-oxo-4-[3-(5-oxo-4,5-dihydro-1,2,4-thiadiazol-3-yl)phenyl]-2H-chromen-3-yl}-N-[4-fluoro-2-(trifluoromethyl)phenyl]acetamide
  参考文献：
  名称：

  Coumarin derivatives, process for their production and use thereof

  摘要：

  通式[I]所代表的化合物：其中R1和R2分别为氢、卤素、可选地取代的线性碳氢基团或可用可选地取代的线性碳氢基团取代的羟基，或者R1和R2与相邻的碳原子一起可以形成可选地取代的环烃或二氢呋喃环，该环可能具有氧代基；环A是可能进一步取代的苯环；环B是可能取代的芳香环；X是一个键或主链具有1至6个原子的间隔物；Y是羧基，可以酯化，可以取代的氨基甲酰基，氰基或可取代的带有可去质子氢原子的杂环基团，或其盐，这些化合物是有用的富含脂质斑块退化剂和/或ACAT抑制剂。

  公开号：

  US20070179154A1

文献信息

• COUMARIN DERIVATIVES, PROCESS FOR THEIR PRODUCTION AND USE THEREOF
  申请人：Takeda Chemical Industries, Ltd.

  公开号：EP1471064A1

  公开（公告）日：2004-10-27

  Compounds represented by the general formula [I]: wherein R1 and R2 are each hydrogen, halogen, an optionally substituted linear hydrocarbon group, or hydroxyl which may be substituted with an optionally substituted liner hydrocarbon group, or R1 and R2 together with the carbon atoms adjacent thereto may form an optionally substituted cyclic hydrocarbon or a dihydrofuran ring which may have an oxo group; ring A is a benzene ring which may be further substituted; ring B is an aromatic ring which may be substituted; X is a bond or a spacer whose main chain has 1 to 6 atoms; Y is carboxyl which may be esterified, carbamoyl which may be substituted, cyano, or an optionally substituted heterocyclic group bearing a hydrogen atom capable of being deprotonated, or salts thereof, which are useful as lipid-rich plaque regressing agents and/or ACAT inhibitors.

  由通式[I]表示的化合物： 其中 R1 和 R2 分别为氢、卤素、任选取代的线性烃基或可被任选取代的衬烃基取代的羟基，或 R1 和 R2 与其相邻的碳原子一起可形成任选取代的环状烃或二氢呋喃环，其中可带有氧代基团；环 A 为苯环，可被进一步取代；环 B 是可被取代的芳香环； X 是主链具有 1 至 6 个原子的键或间隔物； Y 是可被酯化的羧基、可被取代的氨基甲酰基、氰基或带有可被去质子化的氢原子的任选取代的杂环基团，或其盐，可用作富脂斑块消退剂和/或 ACAT 抑制剂。
• Coumarin derivatives, process for their production and use thereof
  申请人：Terashita Zen-ichi

  公开号：US20050020634A1

  公开（公告）日：2005-01-27

  Compounds represented by the general formula. [I]: wherein R 1 and R 2 are each hydrogen, halogen, an optionally substituted linear hydrocarbon group, or hydroxyl which may be substituted with an optionally substituted liner hydrocarbon group, or R 1 and R 2 together with the carbon atoms adjacent thereto may form an optionally substituted cyclic hydrocarbon or a dihydrofuran ring which may have an oxo group; ring A is a benzene ring which may be further substituted; ring B is an aromatic ring which may be substituted; X is a bond or a spacer whose main chain has 1 to 6 atoms; Y is carboxyl which may be esterified, carbamoyl which may be substituted, cyano, or an optionally substituted heterocyclic group bearing a hydrogen atom capable of being deprotonated, or salts thereof, which are useful as lipid-rich plaque regressing agents and/or ACAT inhibitors.

  化合物的普通公式表示如下[I]：其中R1和R2分别为氢、卤素、可选择取代的线性碳氢基团或羟基，该羟基可以被可选择取代的线性碳氢基团取代，或者R1和R2连同其相邻的碳原子可以形成可选择取代的环烃或二氢呋喃环，该环可以具有氧代基；环A是苯环，可以进一步取代；环B是芳香环，可以取代；X是键或具有1至6个原子的主链的间隔物；Y是羧基，可以酯化，氨基甲酰基，可以取代，氰基或可选择取代的含有可去质子氢原子的杂环基团，或其盐，可用作富含脂质的斑块回归剂和/或ACAT抑制剂。