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

• ChemBase编号: 726538
• 分子式: C14H18N4O3
• 平均质量: 290.31772
• 单一同位素质量: 290.13789046
• SMILES: c1(C(=O)N(Cc2nc(no2)C(C)C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(cc1=O)C)Cc1onc(n1)C(C)C
• InChI: InChI=1S/C14H18N4O3/c1-8(2)13-16-12(21-17-13)7-18(4)14(20)10-6-15-9(3)5-11(10)19/h5-6,8H,7H2,1-4H3,(H,15,19)
• InChIKey: BLUYXAKNHIZOTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.122751
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1473813
• LogD (pH = 7.4): 1.1473737
• Log P: 1.1473814
• 摩尔折射率: 79.5069 cm^3
• 极化性: 28.736046 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: -1.42
• LOG S: -2.56
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3