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

• ChemBase编号: 767941
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(C(=O)N(Cc2nc(on2)c2ccccc2)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(cc1=O)C)Cc1noc(n1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-11-8-14(22)13(9-18-11)17(23)21(2)10-15-19-16(24-20-15)12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,18,22)
• InChIKey: ZAQJQPBEIPZXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122847
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8050895
• LogD (pH = 7.4): 1.8050817
• Log P: 1.8050896
• 摩尔折射率: 100.9664 cm^3
• 极化性: 33.511757 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.52
• LOG S: -3.47
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 4