Diethyl 1,2,3,4-tetrahydro-2-hydroxy-6-methyl-4-(3-nitrophenyl)-2-(trifluoromethyl)-3,5-pyridine-dicarboxylate

HCID 20189336

基本情報

標準SMILES: CCOC(=O)C1=C(C)NC(O)(C(F)(F)F)C(C(=O)OCC)C1c1cccc([N+](=O)[O-])c1
InChIKey: HTDMEQVCMXRDBL-UHFFFAOYSA-N
分子式: C19H21F3N2O7
平均分子量: 446.4 g/mol
単同位体質量: 446.1300855

名称と識別子

優先名称: Diethyl 1,2,3,4-tetrahydro-2-hydroxy-6-methyl-4-(3-nitrophenyl)-2-(trifluoromethyl)-3,5-pyridine-dicarboxylate
IUPAC: diethyl 2-hydroxy-6-methyl-4-(3-nitrophenyl)-2-(trifluoromethyl)-3,4-dihydro-1H-pyridine-3,5-dicarboxylate

名称と別名

Diethyl 1,2,3,4-tetrahydro-2-hydroxy-6-methyl-4-(3-nitrophenyl)-2-(trifluoromethyl)-3,5-pyridine-dicarboxylateSCHEMBL7439172Diethyl 1,2,3,4-tetrahydro-2-hydroxy-6-methyl-4-(3-nitrophenyl)-2-(trifluoromethyl)-3,5-pyridinedicarboxylate

データベース識別子

PubChem CID: 20189336

物性

構造計算による物性

XLogP: 3.6
極性表面積: 131 Å²
水素結合供与体数: 2
水素結合受容体数: 11
回転可能結合数: 7
重原子数: 31
形式電荷: 0
複雑度: 750