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

• ChemBase编号: 352687
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCCc1nc(no1)COC
• Canonical SMILES: COCc1noc(n1)CCNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O4/c1-8-6-10(14(20)16-9(8)2)13(19)15-5-4-12-17-11(7-21-3)18-22-12/h6H,4-5,7H2,1-3H3,(H,15,19)(H,16,20)
• InChIKey: OMZZDLVUDAVWLI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003471
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24079251
• LogD (pH = 7.4): -0.24089001
• Log P: -0.24079111
• 摩尔折射率: 81.2725 cm^3
• 极化性: 29.549868 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.88
• LOG S: -1.99
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6