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

• ChemBase编号: 624278
• 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)NCCc1nc(on1)c1ccccc1
• Canonical SMILES: O=C(c1c(C)cc([nH]c1=O)C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H18N4O3/c1-11-10-12(2)20-17(24)15(11)16(23)19-9-8-14-21-18(25-22-14)13-6-4-3-5-7-13/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,20,24)
• InChIKey: JVINGAOHIFBODX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.034888
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.832117
• LogD (pH = 7.4): 1.8320262
• Log P: 1.8321183
• 摩尔折射率: 105.48 cm^3
• 极化性: 35.349373 Å^3
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.47
• LOG S: -2.92
• 极化表面积: 100.88 Å^2
• 可自由旋转的化学键: 5