3-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

• ChemBase编号: 766436
• 分子式: C11H12N4O4
• 平均质量: 264.23738
• 单一同位素质量: 264.08585488
• SMILES: c1(nc(no1)Cn1c(=O)c(ccc1)OC)C(=O)NC
• Canonical SMILES: CNC(=O)c1onc(n1)Cn1cccc(c1=O)OC
• InChI: InChI=1S/C11H12N4O4/c1-12-9(16)10-13-8(14-19-10)6-15-5-3-4-7(18-2)11(15)17/h3-5H,6H2,1-2H3,(H,12,16)
• InChIKey: NRIBIWZTVLJZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3-methoxy-2-oxo-1,2-dihydropyridin-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
• IUPAC传统名: 3-[(3-methoxy-2-oxopyridin-1-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide
• 别名: 3-[(3-methoxy-2-oxopyridin-1(2H)-yl)methyl]-N-methyl-1,2,4-oxadiazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.610406
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.28216818
• LogD (pH = 7.4): -0.28219232
• Log P: -0.28216785
• 摩尔折射率: 67.8523 cm^3
• 极化性: 23.904728 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: -0.88
• LOG S: -1.69
• 极化表面积: 99.25 Å^2
• 可自由旋转的化学键: 4