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

• ChemBase编号: 549840
• 分子式: C13H16N4O4
• 平均质量: 292.29054
• 单一同位素质量: 292.11715501
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NCc1nc(on1)COC
• Canonical SMILES: COCc1onc(n1)CNC(=O)c1cc(C)c([nH]c1=O)C
• InChI: InChI=1S/C13H16N4O4/c1-7-4-9(13(19)15-8(7)2)12(18)14-5-10-16-11(6-20-3)21-17-10/h4H,5-6H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: UYMMUTBDRCDZPQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.974012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.43157288
• LogD (pH = 7.4): -0.4316773
• Log P: -0.43157148
• 摩尔折射率: 76.5731 cm^3
• 极化性: 27.726048 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: -1.05
• LOG S: -1.75
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5