2-{4-[3-Cyclopentyl-4-(2,2-dimethyl-6-oxo-6H-[1,3]dioxin-4-yl)-3-hydroxy-but-1-ynyl]-2-fluoro-5-methoxy-phenyl}-2-methyl-propionitrile
基本情報
- 標準SMILES
COc1cc(C(C)(C)C#N)c(F)cc1C#CC(O)(CC1=CC(=O)OC(C)(C)O1)C1CCCC1- InChIKey
VXEVKLDMSVRWQN-UHFFFAOYSA-N- 分子式
- C26H30FNO5
- 平均分子量
- 455.5 g/mol
名称と識別子
- 優先名称
- 2-{4-[3-Cyclopentyl-4-(2,2-dimethyl-6-oxo-6H-[1,3]dioxin-4-yl)-3-hydroxy-but-1-ynyl]-2-fluoro-5-methoxy-phenyl}-2-methyl-propionitrile
- IUPAC
- 2-[4-[3-cyclopentyl-4-(2,2-dimethyl-6-oxo-1,3-dioxin-4-yl)-3-hydroxybut-1-ynyl]-2-fluoro-5-methoxyphenyl]-2-methylpropanenitrile
名称と別名
SCHEMBL3987748VXEVKLDMSVRWQN-UHFFFAOYSA-N2-{4-[3-Cyclopentyl-4-(2,2-dimethyl-6-oxo-6H-[1, 3]dioxin-4-yl)-3-hydroxy-but-1-ynyl]-2-fluoro-5-methoxy-phenyl}-2-methyl-propionitrile2-{4-[3-Cyclopentyl-4-(2,2-dimethyl-6-oxo-6H-[1,3]dioxin-4-yl)-3-hydroxy-but-1-ynyl]-2-fluoro-5-methoxy-phenyl}-2-methyl-propionitrile
データベース識別子
- PubChem CID
- 60125010
物性
構造計算による物性
- XLogP
- 4.6
- 極性表面積
- 88.8 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 7
- 回転可能結合数
- 7
- 重原子数
- 33
- 形式電荷
- 0
- 複雑度
- 897
関連反応
2 件
化合物ノート
読み込み中…