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

• ChemBase编号: 477365
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)NCc1ccc(c2nc(on2)C)cc1
• Canonical SMILES: Cc1onc(n1)c1ccc(cc1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C18H18N4O3/c1-10-8-11(2)20-18(24)15(10)17(23)19-9-13-4-6-14(7-5-13)16-21-12(3)25-22-16/h4-8H,9H2,1-3H3,(H,19,23)(H,20,24)
• InChIKey: NGCAZPROLVXDOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034767
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.682954
• LogD (pH = 7.4): 1.6828632
• Log P: 1.6829553
• 摩尔折射率: 106.0201 cm^3
• 极化性: 35.26603 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: 1.39
• LOG S: -2.85
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 4