7-acetyl-1-benzofuran-5-carbonitrile | 796112-22-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并呋喃
• 英文名称: 7-acetyl-1-benzofuran-5-carbonitrile
• CAS: 796112-22-6
• 化学式: C₁₁H₇NO₂
• 分子量: 185.182
• InChiKey: ZSGRCZWEHNNXOS-UHFFFAOYSA-N

物化性质

• 沸点：
  336.1±27.0 °C(Predicted)
• 密度：
  1.26±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.09
• 拓扑面积：
  54
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  7-acetyl-1-benzofuran-5-carbonitrile 、 甲胺 在 钾硼氢 作用下， 以 甲醇 为溶剂， 反应 2.0h， 生成 7-[1-(methylamino)-ethyl]-1-benzofuran-5-carbonitrile
  参考文献：
  名称：

  [EN] CYCLIC AMINE DERIVATIVES, PROCESSES FOR THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM
  [FR] DERIVES D'AMINE CYCLIQUES, PROCEDES DE PREPARATION DE CEUX-CI ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT

  摘要：

  式（I）的化合物，其中R代表从i）ii）iii）iv）中选择的基团，其中取代基R1、R2、R3、R4、R5、R6、R7和指数m、n和p如描述中所定义；或其药学上可接受的盐和溶剂；它们的制备方法到含有它们的药物组合物以及它们在治疗由速效肽激酶介导的病症和/或通过选择性抑制血清素再摄取转运蛋白介导的病症中的应用。

  公开号：

  WO2004099143A1
• 作为产物：
  描述：

  7-(1-hydroxy-ethyl)-1-benzofuran-5-carbonitrile 在 戴斯-马丁氧化剂 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 7-acetyl-1-benzofuran-5-carbonitrile
  参考文献：
  名称：

  [EN] CYCLIC AMINE DERIVATIVES, PROCESSES FOR THEIR PREPARATION, AND PHARMACEUTICAL COMPOSITIONS CONTAINING THEM
  [FR] DERIVES D'AMINE CYCLIQUES, PROCEDES DE PREPARATION DE CEUX-CI ET COMPOSITIONS PHARMACEUTIQUES LES CONTENANT

  摘要：

  式（I）的化合物，其中R代表从i）ii）iii）iv）中选择的基团，其中取代基R1、R2、R3、R4、R5、R6、R7和指数m、n和p如描述中所定义；或其药学上可接受的盐和溶剂；它们的制备方法到含有它们的药物组合物以及它们在治疗由速效肽激酶介导的病症和/或通过选择性抑制血清素再摄取转运蛋白介导的病症中的应用。

  公开号：

  WO2004099143A1

文献信息

• Cyclic amine derivatives, processes for their preparation, and pharmaceutical compositions containing them
  申请人：Alvaro Giuseppe

  公开号：US20070073061A1

  公开（公告）日：2007-03-29

  A compound of formula (I) wherein R is a radical selected from in which R 7 is halogen, cyano, C 1-4 alkyl, C 1-4 alkoxy, trifluoromethyl or trifluoromethoxy; p is an integer from 0 to 3; R 1 is hydrogen, halogen, cyano, C 2-4 alkenyl, C 1-4 alkyl optionally substituted by halogen, cyano or C 1-4 alkoxy; R 2 is hydrogen or C 1-4 alkyl; R 3 and R 4 independently are hydrogen, C 1-4 alkyl or R 3 together with R 4 is C 3-7 cycloalkyl; R 5 is phenyl substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl, naphthyl substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl, a 9 to 10 membered fused bicyclic heterocyclic group substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl or R 5 is a 5 or 6 membered heteroaryl group substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl; R 6 is hydrogen or (CH 2 )qR 8 ; R 8 is hydrogen, C 3-7 cycloalkyl, C 1-4 alkoxy, amine, C 1-4 alkylamine, (C 1-4 alkyl) 2 amine, OC(O)NR 9 R 10 or C(O)NR 9 R 10 ; R 9 and R 10 independently are hydrogen, C 1-4 alkyl or C 3-7 cycloalkyl; m is zero or 1; n is 1 or 2; q is an integer from 1 to 4; r is 1 or 2; or pharmaceutically acceptable salts and solvates thereof; processes for their preparation to pharmaceutical compositions containing them and their use in the treatment of conditions mediated by tachykinins and/or by selective inhibition of serotonin reuptake transporter protein.

  化合物的结构式为（I），其中R是选择自以下基团的基团，其中R7是卤素、氰基、C1-4烷基、C1-4烷氧基、三氟甲基或三氟甲氧基；p是从0到3的整数；R1是氢、卤素、氰基、C2-4烯基、C1-4烷基（可选择性地被卤素、氰基或C1-4烷氧基取代）；R2是氢或C1-4烷基；R3和R4分别是氢、C1-4烷基或R3与R4结合形成C3-7环烷基；R5是苯基，其上1到3个基团分别选择自三氟甲基、C1-4烷基、氰基、C1-4烷氧基、三氟甲氧基、卤素或（SO）rC1-4烷基；萘基，其上1到3个基团分别选择自三氟甲基、C1-4烷基、氰基、C1-4烷氧基、三氟甲氧基、卤素或（SO）rC1-4烷基；或9到10个成员的融合双环杂环基团，其上1到3个基团分别选择自三氟甲基、C1-4烷基、氰基、C1-4烷氧基、三氟甲氧基、卤素或（SO）rC1-4烷基；R5也可以是5或6个成员的杂芳基团，其上1到3个基团分别选择自三氟甲基、C1-4烷基、氰基、C1-4烷氧基、三氟甲氧基、卤素或（SO）rC1-4烷基；R6是氢或（CH2）qR8；R8是氢、C3-7环烷基、C1-4烷氧基、胺、C1-4烷基胺、（C1-4烷基）2胺、OC（O）NR9R10或C（O）NR9R10；R9和R10分别是氢、C1-4烷基或C3-7环烷基；m为零或1；n为1或2；q是从1到4的整数；r为1或2；或其药学上可接受的盐和溶剂；制备它们的方法，含有它们的药物组合物以及它们在治疗由Tachykinins和/或通过选择性抑制血清素再摄取转运蛋白介导的疾病中的用途。
• Cyclic Amine Derivatives, Processes For Their Preparation, And Pharmaceutical Compositions Containing Them
  申请人：Alvaro Giuseppe

  公开号：US20090192194A1

  公开（公告）日：2009-07-30

  A compound of formula (I) wherein R is a radical selected from in which R 7 is halogen, cyano, C 1-4 alkyl, C 1-4 alkoxy, trifluoromethyl or trifluoromethoxy; p is an integer from 0 to 3; R 1 is hydrogen, halogen, cyano, C 2-4 alkenyl, C 1-4 alkyl optionally substituted by halogen, cyano or C 1-4 alkoxy; R 2 is hydrogen or C 1-4 alkyl; R 3 and R 4 independently are hydrogen, C 1-4 alkyl or R 3 together with R 4 is C 3-7 cycloalkyl; R 5 is phenyl substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl, naphthyl substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl, a 9 to 10 membered fused bicyclic heterocyclic group substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl or R 5 is a 5 or 6 membered heteroaryl group substituted by 1 to 3 groups independently selected from trifluoromethyl, C 1-4 alkyl, cyano, C 1-4 alkoxy, trifluoromethoxy, halogen or (SO)rC 1-4 alkyl; R 6 is hydrogen or (CH 2 )qR 8 ; R 8 is hydrogen, C 3-7 cycloalkyl, C 1-4 alkoxy, amine, C 1-4 alkylamine, (C 1-4 alkyl) 2 amine, OC(O)NR 9 R 10 or C(O)NR 9 R 10 ; R 9 and R 10 independently are hydrogen, C 1-4 alkyl or C 3-7 cycloalkyl; m is zero or 1; n is 1 or 2; q is an integer from 1 to 4; r is 1 or 2; or pharmaceutically acceptable salts and solvates thereof; processes for their preparation to pharmaceutical compositions containing them and their use in the treatment of conditions mediated by tachykinins and/or by selective inhibition of serotonin reuptake transporter protein.

  化合物的公式（I），其中R是从以下选择的基团：其中R7是卤素，氰基，C1-4烷基，C1-4烷氧基，三氟甲基或三氟甲氧基；p是从0到3的整数；R1是氢，卤素，氰基，C2-4烯基，C1-4烷基（可以被卤素，氰基或C1-4烷氧基取代）；R2是氢或C1-4烷基；R3和R4独立地是氢，C1-4烷基或R3与R4一起是C3-7环烷基；R5是苯基，它被1到3个独立选择的基团取代，这些基团是三氟甲基，C1-4烷基，氰基，C1-4烷氧基，三氟甲氧基，卤素或（SO）rC1-4烷基，萘基，它被1到3个独立选择的基团取代，这些基团是三氟甲基，C1-4烷基，氰基，C1-4烷氧基，三氟甲氧基，卤素或（SO）rC1-4烷基，或R5是5或6成员的杂芳基，它被1到3个独立选择的基团取代，这些基团是三氟甲基，C1-4烷基，氰基，C1-4烷氧基，三氟甲氧基，卤素或（SO）rC1-4烷基；R6是氢或（CH2）qR8；R8是氢，C3-7环烷基，C1-4烷氧基，胺，C1-4烷基胺，（C1-4烷基）2胺，OC（O）NR9R10或C（O）NR9R10；R9和R10独立地是氢，C1-4烷基或C3-7环烷基；m为零或1；n为1或2；q是从1到4的整数；r为1或2；或其药学上可接受的盐和溶剂；它们的制备过程，包含它们的制药组合物以及它们在治疗通过调节Tachykinins和/或通过选择性抑制血清素再摄取转运蛋白介导的疾病中的应用。
• EP1622871A1
  申请人：——

  公开号：EP1622871A1

  公开（公告）日：2006-02-08