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

• ChemBase编号: 348755
• 分子式: C20H21N3O5
• 平均质量: 383.39784
• 单一同位素质量: 383.14812079
• SMILES: c1(cn(cc(c1=O)Oc1ccccc1)C(c1nc(no1)C)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cn(cc(c1=O)Oc1ccccc1)C(c1onc(n1)C)CC
• InChI: InChI=1S/C20H21N3O5/c1-4-16(19-21-13(3)22-28-19)23-11-15(20(25)26-5-2)18(24)17(12-23)27-14-9-7-6-8-10-14/h6-12,16H,4-5H2,1-3H3
• InChIKey: IVBKFWJBYJPVPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.023335
• LogD (pH = 7.4): 4.023335
• Log P: 4.023335
• 摩尔折射率: 102.9284 cm^3
• 极化性: 38.54635 Å^3
• 极化表面积: 94.76 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: 7
• 质子供体: 0
• Log P: 2.64
• LOG S: -4.25
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 8