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

• ChemBase编号: 399106
• 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(cc1C)C)C(=O)NCc1nc(on1)CCOC
• Canonical SMILES: COCCc1onc(n1)CNC(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C14H18N4O4/c1-8-6-9(2)16-14(20)12(8)13(19)15-7-10-17-11(22-18-10)4-5-21-3/h6H,4-5,7H2,1-3H3,(H,15,19)(H,16,20)
• InChIKey: LWXAQWWLKCQMLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.008805
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24079244
• LogD (pH = 7.4): -0.2408888
• Log P: -0.24079111
• 摩尔折射率: 81.2725 cm^3
• 极化性: 29.477184 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: -0.84
• LOG S: -2.03
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6