基本情報
- CAS
172469-91-9- 標準SMILES
CCOC(=O)c1c(Sc2cc(C)cc(C)c2)c(CC)c(C)[nH]c1=O- InChIKey
HDCVUVBODUPMJA-UHFFFAOYSA-N- 分子式
- C19H23NO3S
- 平均分子量
- 345.5 g/mol
- 単同位体質量
- 345.13986477
名称と識別子
- 優先名称
- 3-Pyridinecarboxylic acid, 4-((3,5-dimethylphenyl)thio)-5-ethyl-1,2-dihydro-6-methyl-2-oxo-, ethyl ester
- IUPAC
- ethyl 4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-6-methyl-2-oxo-1H-pyridine-3-carboxylate
名称と別名
172469-91-9CHEMBL3574093-Pyridinecarboxylic acid, 4-((3,5-dimethylphenyl)thio)-5-ethyl-1,2-dihydro-6-methyl-2-oxo-, ethyl ester3-Pyridinecarboxylic acid, 4-[(3,5-dimethylphenyl)thio]-5-ethyl-1,2-dihydro-6-methyl-2-oxo-, ethyl esterSCHEMBL7010610DTXSID60169304HDCVUVBODUPMJA-UHFFFAOYSA-NBDBM50029663ethyl 4-(3,5-dimethylphenyl)sulfanyl-5-ethyl-6-methyl-2-oxo-1H-pyridine-3-carboxylateethyl 4-[(3,5-dimethylphenyl)sulfanyl]-5-ethyl-6-methyl-2-oxo-1,2-dihydropyridine-3-carboxylate3-(EtOCO)-2-Pyridinone, 4-PhS deriv.5-ethyl-6-methyl-3-carbethoxy-4-(3', 5'-dimethylphenyl)thio-pyridin-2(1H)-one
名称をさらに表示
5-Ethyl-6-methyl-3-ethoxycarbonyl-4-[(3',5'-dimethylphenyl)thio]pyridin-2(1H)-one4-(3,5-Dimethyl-phenylsulfanyl)-5-ethyl-6-methyl-2-oxo-1,2-dihydro-pyridine-3-carboxylic acid ethyl ester
データベース識別子
- CAS
172469-91-9
物性
構造計算による物性
- XLogP
- 3.9
- 極性表面積
- 80.7 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 4
- 回転可能結合数
- 6
- 重原子数
- 24
- 形式電荷
- 0
- 複雑度
- 569
関連反応
1 件
化合物ノート
読み込み中…