2,3-Dihydro-4-hydroxy-2,2-dimethyl-N-(1-methyl-1H-pyrazol-3-yl)-6-benzofurancarboxamide

HCID 59560084

ノート反応

部分構造検索類似構造を探す

基本情報

標準SMILES: Cn1ccc(NC(=O)c2cc(O)c3c(c2)OC(C)(C)C3)n1
InChIKey: CYDJIWWKAQWPNW-UHFFFAOYSA-N
分子式: C15H17N3O3
平均分子量: 287.31 g/mol
単同位体質量: 287.12699141

名称と識別子

優先名称: 2,3-Dihydro-4-hydroxy-2,2-dimethyl-N-(1-methyl-1H-pyrazol-3-yl)-6-benzofurancarboxamide
IUPAC: 4-hydroxy-2,2-dimethyl-N-(1-methylpyrazol-3-yl)-3H-1-benzofuran-6-carboxamide

名称と別名

SCHEMBL643753CYDJIWWKAQWPNW-UHFFFAOYSA-NDB-3919712,3-Dihydro-4-hydroxy-2,2-dimethyl-N-(1-methyl-1H-pyrazol-3-yl)-6-benzofurancarboxamide4-Hydroxy-2,2-dimethyl-2,3-dihydro-benzofuran-6-carbo-xylic acid (1-methyl-1H-pyrazol-3-yl)-amide4-Hydroxy-2,2-dimethyl-2,3-dihydro-benzofuran-6-carbo-xylic acid(1-methyl-1H-pyrazol-3-yl)-amide4-hydroxy-2,2-dimethyl-2,3-dihydro-benzofuran-6-carboxylic acid (1-methyl-1H-pyrazol-3-yl)-amide4-hydroxy-2,2-dimethyl-2,3-dihydro-benzofuran-6-carboxylic acid(1-methyl-1H-pyrazol-3-yl)-amide955885-20-8

データベース識別子

PubChem CID: 59560084

物性

構造計算による物性

XLogP: 1.7
極性表面積: 76.4 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 21
形式電荷: 0
複雑度: 415

関連反応

35 件

反応記録を作成

HRID 90487反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 135222反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 157327生成物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 202766反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)

HRID 308084反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 317249反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 672366反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (3/10)

HRID 940535反応物としてValidation data from https://doi.org/10.1039/C8SC04228D

化合物ノート

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