(R)-10-(3-hydroxy-3-(5-methylisoxazol-3-yl)but-1-yn-1-yl)-N3-(oxetan-3-ylmethyl)-5,6-dihydrobenzo [f]imidazo[1,2-d][1,4]oxazepine-2,3-dicarboxamide (HCID 86693236)

基本情報

標準SMILES: Cc1cc([C@](C)(O)C#Cc2ccc3c(c2)-c2nc(C(N)=O)c(C(=O)NCC4COC4)n2CCO3)no1
InChIKey: XERWNCFNHKXBPO-RUZDIDTESA-N
分子式: C25H25N5O6
平均分子量: 491.5 g/mol
単同位体質量: 491.18048353

名称と識別子

優先名称: (R)-10-(3-hydroxy-3-(5-methylisoxazol-3-yl)but-1-yn-1-yl)-N3-(oxetan-3-ylmethyl)-5,6-dihydrobenzo [f]imidazo[1,2-d][1,4]oxazepine-2,3-dicarboxamide
IUPAC: 10-[(3R)-3-hydroxy-3-(5-methyl-1,2-oxazol-3-yl)but-1-ynyl]-3-N-(oxetan-3-ylmethyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2,3-dicarboxamide

名称と別名

CHEMBL4106592SCHEMBL15192099XERWNCFNHKXBPO-RUZDIDTESA-NBDBM159103US9034866, 580(R)-10-(3-hydroxy-3-(5-methylisoxazol-3-yl)but-1-yn-1-yl)-N3-(oxetan-3-ylmethyl)-5,6-dihydrobenzo [f]imidazo[1,2-d][1,4]oxazepine-2,3-dicarboxamide(R)-10-(3-hydroxy-3-(5-methylisoxazol-3-yl)but-1-yn-1-yl)-N3-(oxetan-3-ylmethyl)-5,6-dihydrobenzo[f]imidazo[1,2-d][1,4]oxazepine-2,3-dicarboxamide

データベース識別子

PubChem CID: 86693236
ChEMBL: CHEMBL4106592

物性

構造計算による物性

XLogP: 0.3
極性表面積: 155 Å²
水素結合供与体数: 3
水素結合受容体数: 8
回転可能結合数: 7
重原子数: 36
形式電荷: 0
複雑度: 917

化合物ノート

読み込み中…