2-oxo-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-phenyl-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 568372
• 分子式: C19H18N4O4
• 平均质量: 366.37062
• 单一同位素质量: 366.13280508
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)NCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(c1ccc([nH]c1=O)c1ccccc1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C19H18N4O4/c24-17(20-11-16-22-19(27-23-16)15-7-4-10-26-15)13-8-9-14(21-18(13)25)12-5-2-1-3-6-12/h1-3,5-6,8-9,15H,4,7,10-11H2,(H,20,24)(H,21,25)
• InChIKey: KLFIMXWDLXHWSZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-phenyl-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 2-oxo-N-{[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl}-6-phenyl-1H-pyridine-3-carboxamide
• 别名: 2-oxo-6-phenyl-N-{[5-(tetrahydro-2-furanyl)-1,2,4-oxadiazol-3-yl]methyl}-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 10.107011
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.71590656
• LogD (pH = 7.4): 0.715138
• Log P: 0.7159164
• 摩尔折射率: 99.4414 cm^3
• 极化性: 36.583122 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.19
• LOG S: -3.02
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5