基本情報
- 標準SMILES
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCBr)C1c1cccc([N+](=O)[O-])c1- InChIKey
MCIAPXKGANXQCE-UHFFFAOYSA-N- 分子式
- C19H21BrN2O6
- 平均分子量
- 453.3 g/mol
名称と識別子
- 優先名称
- 3-bromopropyl Methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
- IUPAC
- 5-O-(3-bromopropyl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
名称と別名
CHEMBL2063636SCHEMBL10429056MCIAPXKGANXQCE-UHFFFAOYSA-NSTL322893AKOS0221133203-bromopropyl Methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylateEU-00017802,6-dimethyl-3-carbomethoxy-4-(3-nitrophenyl)-5-(3-bromopropoxycarbonyl)-1,4-dihydropyridine2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid 3-methyl ester 5-(3-bromopropyl) ester3-(3-bromopropyl) 5-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-3,5-pyridinedicarboxylate3-(3-BROMOPROPYL) 5-METHYL 2,6-DIMETHYL-4-(3-NITROPHENYL)-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE3-methyl 5-(3-bromopropyl) (+)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-pyridine-3,5-dicarboxylate
名称をさらに表示
3-methyl 5-(3-bromopropyl) (-)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-pyridine-3,5-dicarboxylate
データベース識別子
- PubChem CID
- 3274278
- ChEMBL
CHEMBL2063636
物性
構造計算による物性
- XLogP
- 3.6
- 極性表面積
- 110 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
- 8
- 重原子数
- 28
- 形式電荷
- 0
- 複雑度
- 697
関連反応
9 件
化合物ノート
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