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

• ChemBase编号: 739726
• 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)NCCOc1nonc1C
• Canonical SMILES: Cc1[nH]c(=O)c(cc1C)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C13H16N4O4/c1-7-6-10(12(19)15-8(7)2)11(18)14-4-5-20-13-9(3)16-21-17-13/h6H,4-5H2,1-3H3,(H,14,18)(H,15,19)
• InChIKey: DUIHWGPWCPCUIO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.003378
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.5750063
• LogD (pH = 7.4): -0.5751009
• Log P: -0.575005
• 摩尔折射率: 76.7674 cm^3
• 极化性: 27.648455 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: -0.2
• LOG S: -2.47
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5