2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]acetic acid

• ChemBase编号: 225143
• 分子式: C15H15NO5
• 平均质量: 289.2833
• 单一同位素质量: 289.09502259
• SMILES: n1(cc(c(=O)cc1CO)OCc1ccccc1)CC(=O)O
• Canonical SMILES: OCc1cc(=O)c(cn1CC(=O)O)OCc1ccccc1
• InChI: InChI=1S/C15H15NO5/c17-9-12-6-13(18)14(7-16(12)8-15(19)20)21-10-11-4-2-1-3-5-11/h1-7,17H,8-10H2,(H,19,20)
• InChIKey: CHYUNGIMDCGLDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(benzyloxy)-2-(hydroxymethyl)-4-oxo-1,4-dihydropyridin-1-yl]acetic acid
• IUPAC传统名: [5-(benzyloxy)-2-(hydroxymethyl)-4-oxopyridin-1-yl]acetic acid

登记号

• PubChem SID: 164281053
• PubChem CID: 56723708

理论计算性质

• Acid pKa: 3.8526227
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.7709728
• LogD (pH = 7.4): -2.357004
• Log P: 0.8804218
• 摩尔折射率: 77.6897 cm^3
• 极化性: 28.773119 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds