5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase编号: 231496
• 分子式: C17H11N3O4S
• 平均质量: 353.35194
• 单一同位素质量: 353.04702685
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(ccc(c1)OC)O)C#N)c1nccs1
• Canonical SMILES: N#Cc1cc(cn(c1=O)c1nccs1)C(=O)c1cc(OC)ccc1O
• InChI: InChI=1S/C17H11N3O4S/c1-24-12-2-3-14(21)13(7-12)15(22)11-6-10(8-18)16(23)20(9-11)17-19-4-5-25-17/h2-7,9,21H,1H3
• InChIKey: QSXLTFLMENFXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC传统名: 5-(2-hydroxy-5-methoxybenzoyl)-2-oxo-1-(1,3-thiazol-2-yl)pyridine-3-carbonitrile
• 别名: 5-(2-Hydroxy-5-methoxy-benzoyl)-2-oxo-1-thiazol-2-yl-1,2-dihydro-pyridine-3-carbonitrile

登记号

• MDL号: MFCD03973160
• PubChem SID: 164287406
• PubChem CID: 2414361

理论计算性质

• Acid pKa: 7.7010736
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4287477
• LogD (pH = 7.4): 2.2568426
• Log P: 2.4314542
• 摩尔折射率: 90.7153 cm^3
• 极化性: 33.70619 Å^3
• 极化表面积: 103.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.155

产品相关信息

• 纯度: 95%