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

• ChemBase编号: 708174
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N(CCc1nc(on1)C(C)C)C
• Canonical SMILES: CN(C(=O)c1ccc([nH]c1=O)c1ccccc1)CCc1noc(n1)C(C)C
• InChI: InChI=1S/C20H22N4O3/c1-13(2)19-22-17(23-27-19)11-12-24(3)20(26)15-9-10-16(21-18(15)25)14-7-5-4-6-8-14/h4-10,13H,11-12H2,1-3H3,(H,21,25)
• InChIKey: FWRVMKGFNYZPQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.109237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0076897
• LogD (pH = 7.4): 2.0069253
• Log P: 2.0076997
• 摩尔折射率: 104.4992 cm^3
• 极化性: 38.342304 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.96
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 6