ethyl 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 415567
• 分子式: C20H23NO5
• 平均质量: 357.40032
• 单一同位素质量: 357.15762284
• SMILES: c1(c(=O)c(cn(c1)CC1(CO)CCC1)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)CC1(CO)CCC1
• InChI: InChI=1S/C20H23NO5/c1-2-25-19(24)16-11-21(13-20(14-22)9-6-10-20)12-17(18(16)23)26-15-7-4-3-5-8-15/h3-5,7-8,11-12,22H,2,6,9-10,13-14H2,1H3
• InChIKey: YBNMFMRDDPIQPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-{[1-(hydroxymethyl)cyclobutyl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.070007
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8594818
• LogD (pH = 7.4): 2.8594818
• Log P: 2.8594818
• 摩尔折射率: 97.4462 cm^3
• 极化性: 37.45652 Å^3
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -3.39
• 极化表面积: 77.76 Å^2
• 可自由旋转的化学键: 8