基本情報
- CAS
312315-92-7- 標準SMILES
CC1(C)CC(=O)C2=C(C1)N(c1sc3c(c1C#N)CCCCC3)C(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1- InChIKey
OUVFKJWOHBTQCM-UHFFFAOYSA-N- 分子式
- C28H27N5O3S
- 平均分子量
- 513.6 g/mol
- 単同位体質量
- 513.18346091
名称と識別子
- 優先名称
- 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- IUPAC
- 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
- 英語名
- 2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-{3-nitrophenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile
- 分子式
- C28H27N5O3S
- 分子量
- 513.61068
名称と別名
Oprea1_5386902-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrileSTK758505AKOS001744600AKOS0220126192-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrileST047291AG-205/11559225SR-01000520824SR-01000520824-12-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-1,4,6,7,8-pentahydroqu inolyl]-4,5,6,7,8-pentahydrocyclohepta[1,2-b]thiophene-3-carbonitrile2-[2-amino-3-cyano-7,7-dimethyl-4-(3-nitrophenyl)-5-oxo-5,6,7,8-tetrahydro-1(4H)-quinolinyl]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-3-yl cyanide
名称をさらに表示
2-amino-1-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thien-2-yl)-4-{3-nitrophenyl}-7,7-dimethyl-5-oxo-1,4,5,6,7,8-hexahydro-3-quinolinecarbonitrile2-AMINO-1-(3-CYANO-5,6,7,8-TETRAHYDRO-4H-CYCLOHEPTA[B]THIEN-2-YL)-7,7-DIMETHYL-4-(3-NITROPHENYL)-5-OXO-1,4,5,6,7,8-HEXAHYDRO-3-QUINOLINECARBONITRILE
物性
構造計算による物性
- XLogP
- 5.9
- 極性表面積
- 168 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 8
- 回転可能結合数
- 2
- 重原子数
- 37
- 形式電荷
- 0
- 複雑度
- 1,150
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