(3-ethynyl-quinolin-6-yloxy)-methylsulfanyl-acetic acid 2-[2-(3-ethynyl-quinolin-6-yloxy)-2-methylsulfanyl-acetylamino]-2-methyl-3-prop-2-ynyloxy-propyl ester | 1128039-46-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (3-ethynyl-quinolin-6-yloxy)-methylsulfanyl-acetic acid 2-[2-(3-ethynyl-quinolin-6-yloxy)-2-methylsulfanyl-acetylamino]-2-methyl-3-prop-2-ynyloxy-propyl ester
• 英文别名: [2-[[2-(3-Ethynylquinolin-6-yl)oxy-2-methylsulfanylacetyl]amino]-2-methyl-3-prop-2-ynoxypropyl] 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetate；[2-[[2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetyl]amino]-2-methyl-3-prop-2-ynoxypropyl] 2-(3-ethynylquinolin-6-yl)oxy-2-methylsulfanylacetate
• CAS: 1128039-46-2
• 化学式: C₃₅H₃₁N₃O₆S₂
• 分子量: 653.78
• InChiKey: GCSWDMAGGBTOPR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.6
• 重原子数：
  46
• 可旋转键数：
  17
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  160
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  (3-ethynyl-quinolin-6-yloxy)-methylsulfanyl-acetic acid 2-[2-(3-ethynyl-quinolin-6-yloxy)-2-methylsulfanyl-acetylamino]-2-methyl-3-prop-2-ynyloxy-propyl ester 在 lithium hydroxide 、 水 作用下， 以 四氢呋喃 为溶剂， 反应 1.75h， 生成 rac-(R,R)-2-(3-ethynyl-quinolin-6-yloxy)-N-(2-hydroxy-1-methyl-1-prop-2-ynyloxymethyl-ethyl)-2-methylsulfanyl-acetamide 、 rac-(R,S)-2-(3-ethynyl-quinolin-6-yloxy)-N-(2-hydroxy-1-methyl-1-prop-2-ynyloxymethyl-ethyl)-2-methylsulfanyl-acetamide
  参考文献：
  名称：

  [EN] SATURATED AND INSATURATED BI- OR TRICYCLIC ARYLOXYACETAMIDE DERIVATIVES AND THEIR USE AS FUNGICIDES
  [FR] NOUVEAUX FONGICIDES

  摘要：

  公开号：

  WO2009030467A8
• 作为产物：
  描述：

  2-[(3-ethynyl-6-quinolyl)oxy]-2-methylsulfanyl-acetic acid 、 2-amino-2-methyl-3-prop-2-ynyloxy-propan-1-ol hydrochloride 在 N-羟基-7-氮杂苯并三氮唑 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 rac-(R,R)-2-(3-ethynyl-quinolin-6-yloxy)-N-(2-hydroxy-1-methyl-1-prop-2-ynyloxymethyl-ethyl)-2-methylsulfanyl-acetamide 、 rac-(R,S)-2-(3-ethynyl-quinolin-6-yloxy)-N-(2-hydroxy-1-methyl-1-prop-2-ynyloxymethyl-ethyl)-2-methylsulfanyl-acetamide 、 (3-ethynyl-quinolin-6-yloxy)-methylsulfanyl-acetic acid 2-[2-(3-ethynyl-quinolin-6-yloxy)-2-methylsulfanyl-acetylamino]-2-methyl-3-prop-2-ynyloxy-propyl ester
  参考文献：
  名称：

  [EN] SATURATED AND INSATURATED BI- OR TRICYCLIC ARYLOXYACETAMIDE DERIVATIVES AND THEIR USE AS FUNGICIDES
  [FR] NOUVEAUX FONGICIDES

  摘要：

  公开号：

  WO2009030467A8
• 作为试剂：
  描述：

  N-羟基-7-氮杂苯并三氮唑 、 2-(1H-Benzotriazole-1-yl)-1,1,3,3-tetramethyluronium tetrafluoroborate 、 2-Amino-2-methyl-3-prop-2-ynyloxy-propan-1-ol 、 2-[(3-ethynyl-6-quinolyl)oxy]-2-methylsulfanyl-acetic acid 在 乙酸乙酯 、 钠 、 水 、 brine(1×) 、 Sodium sulfate-III 、 crude mixture 、 silica gel 、 ethyl acetate n-hexane 、 (3-ethynyl-quinolin-6-yloxy)-methylsulfanyl-acetic acid 2-[2-(3-ethynyl-quinolin-6-yloxy)-2-methylsulfanyl-acetylamino]-2-methyl-3-prop-2-ynyloxy-propyl ester 作用下， 以 N,N-二甲基甲酰胺 、 Brine 、 乙酸乙酯 、 三乙胺 为溶剂， 反应 16.0h， 以to give 1.22 g of 2-(3-ethynyl-quinolin-6-yloxy)-N-(2-hydroxy-1-methyl-1-prop-2-ynyloxymethyl-ethyl)-2-methylsulfanylacetamide in mixture with (3-ethynyl-quinolin-6-yloxy)-methylsulfanyl-acetic acid 2-[2-(3-ethynyl-quinolin-6-yloxy)-2-methylsulfanyl-acetylamino]-2-methyl-3-prop-2-ynyloxy-propyl ester resulting from the homo coupling process的产率得到2-(3-ethynyl-quinolin-6-yloxy)-N-(2-hydroxy-1-methyl-1-prop-2-ynyloxymethyl-ethyl)-2-methylsulfanyl-acetamide
  参考文献：
  名称：

  SATURATED AND INSATURATED BI- OR TRICYCLIC ARYLOXYACETAMINE DERIVATIVES AND THEIR USE AS FUNGICIDES

  摘要：

  通式(I)的化合物，其中取代基如权利要求1中所定义，可用作杀真菌剂。

  公开号：

  US20100298356A1

文献信息

• SATURATED AND INSATURATED BI- OR TRICYCLIC ARYLOXYACETAMIDE DERIVATIVES AND THEIR USE AS FUNGICIDES
  申请人：Syngenta Participations AG

  公开号：EP2185518A2

  公开（公告）日：2010-05-19
• Aryloxyacetamide derivatives and their use as fungicides
  申请人：Syngenta Participations AG

  公开号：EP2185518B1

  公开（公告）日：2012-02-08
• US8507509B2
  申请人：——

  公开号：US8507509B2

  公开（公告）日：2013-08-13
• [EN] NOVEL FUNGICIDES<br/>[FR] NOUVEAUX FONGICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2009030467A2

  公开（公告）日：2009-03-12

  Compounds of the general formula (I), wherein the substituents are as defined in claim 1, are useful as fungicides.
• [EN] SATURATED AND INSATURATED BI- OR TRICYCLIC ARYLOXYACETAMIDE DERIVATIVES AND THEIR USE AS FUNGICIDES<br/>[FR] NOUVEAUX FONGICIDES
  申请人：SYNGENTA PARTICIPATIONS AG

  公开号：WO2009030467A8

  公开（公告）日：2010-04-15