2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-pentylacetamide | 1197293-01-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 2-(8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)-N-pentylacetamide
• CAS: 1197293-01-8
• 化学式: C₂₆H₃₁N₃O₅
• 分子量: 465.549
• InChiKey: KKTJAHFHBKXVHE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  34
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  96.6
• 氢给体数：
  1
• 氢受体数：
  6

文献信息

• TIME TEMPERATURE INDICATOR COMPRISING INDOLENIN BASED SPIROPYRANS CONTAINING A N-ACETYLAMIDO OR N-ACETYLESTER SIDE CHAIN
  申请人：Feiler Leonhard

  公开号：US20110139059A1

  公开（公告）日：2011-06-16

  The present invention relates to time-temperature indicator (TTI) systems comprising indolenin based spiropyrans containing a N-acetylamido or N-acetylester side chain, especially to a time temperature indicator comprising at least one spiropyran indicator of formula (I) Wherein R 1 is hydrogen, —C 1 -C 18 alkoxy, —C 1 -C 18 alkylthio, —C 1 -C 18 alkyl-SO—, —C 1 -C 18 alkyl-SO 2 —, phenylthio, phenyl, halogen, —C 1 -C 18 alkylthio, —C 1 -C 18 alkyl-SO—, —C 1 -C 18 alkyl-SO 2 —, phenylthio, phenyl, halogen, —C 1 -C 18 alkyl or —NO 2 ; R 2 is hydrogen or —C 1 -C 18 alkoxy; R 3 is NO 2 or halogen; R 4 is hydrogen, —C 1 -C 18 alkoxy or halogen; R 5 is hydrogen, halogen, —C 1 -C 18 alkoxy, —COOH, —COO—C 1 -C 18 alkyl, —CF 3 or phenyl; R 6 is hydrogen or R 6 and R 7 form together a phenyl ring; R 7 is hydrogen; R a is hydrogen or —C 1 -C 6 alkyl; R b is hydrogen or —C 1 -C 6 alkyl, or together with R a form a 5-6 membered ring; Y is —CH 2 —COO—R 8 or —CH 2 —CO—N(R 10 )—R 9 ; or CH 2 —CO—N(R 10 )-L-N(R 10 ) CO—CH 2 — or Y is —CH 2 —CO—O-L′-O—CO—CH 2 — wherein R 8 is hydrogen, C 3 -C 18 alkyl or R 8 is ethyl with the proviso that R 6 and R 7 form together a phenyl ring; R 9 is phenyl, mesityl, phenyl-O-phenyl, phenyl-S-phenyl, phenyl once or more than once substituted by halogen, —CF 3 , C 1 -C 6 alkyl, —C 1 -C 6 alkoxy, carboxy, —COO—C 1 -C 6 alkyl whereby in case of a more than once substitution, the substituent can be the same or different; R 10 is hydrogen, C 1 -C 18 alkyl; L is 1,3 phenylene or 1,4 phenylene wherein the phenylene linker is optionally substituted by once or more than once by halogen, —CF 3 , C 1 -C 18 alkoxy, carboxy, —COO—C 1 -C 18 alkyl, —CONH2, —CON(C 1 -C 18 alkyl) 2 , nitro; or L is naphthalene, biphenylene or phenylene-O-phenylene wherein the naphthalene, biphenylene or phenylene-O-phenylene linker is optionally substituted once or more than once by halogen, —CF 3 , C 1 -C 18 alkyl, —C 1 -C 18 alkoxy, carboxy, —COO—C 1 -C 18 alkyl, —CONH 2 , —CON(C 1 -C 18 alkyl) 2 , nitro; L′ is 1,3 phenylene