ethyl 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

• ChemBase编号: 409951
• 分子式: C19H19N3O6
• 平均质量: 385.37066
• 单一同位素质量: 385.12738534
• SMILES: c1(c(=O)c(cn(c1)Cc1nc(on1)COC)Oc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(Cc2noc(n2)COC)cc(c1=O)Oc1ccccc1
• InChI: InChI=1S/C19H19N3O6/c1-3-26-19(24)14-9-22(11-16-20-17(12-25-2)28-21-16)10-15(18(14)23)27-13-7-5-4-6-8-13/h4-10H,3,11-12H2,1-2H3
• InChIKey: YVFUPPKXSJGEKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate
• IUPAC传统名: ethyl 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-oxo-5-phenoxypyridine-3-carboxylate
• 别名: ethyl 1-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-oxo-5-phenoxy-1,4-dihydropyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.77606
• LogD (pH = 7.4): 2.77606
• Log P: 2.77606
• 摩尔折射率: 100.3639 cm^3
• 极化性: 37.522446 Å^3
• 极化表面积: 103.99 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.31
• LOG S: -3.13
• 极化表面积: 105.68 Å^2
• 可自由旋转的化学键: 9