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

• ChemBase编号: 670491
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C17H16N4O3/c1-10-8-11(2)19-16(23)14(10)15(22)18-9-13-20-21-17(24-13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3,(H,18,22)(H,19,23)
• InChIKey: DYOXRRJRPHOXCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.018406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.2701207
• LogD (pH = 7.4): 0.27002934
• Log P: 0.27012196
• 摩尔折射率: 100.9064 cm^3
• 极化性: 33.511932 Å^3
• 极化表面积: 97.12 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: 2
• Log P: -0.05
• LOG S: -2.83
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4