2-({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}amino)-N-(pyrazin-2-yl)acetamide

• ChemBase编号: 501355
• 分子式: C16H16N6O2
• 平均质量: 324.33724
• 单一同位素质量: 324.13347378
• SMILES: n1c(noc1C)c1ccc(cc1)CNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1ccc(cc1)c1noc(n1)C
• InChI: InChI=1S/C16H16N6O2/c1-11-20-16(22-24-11)13-4-2-12(3-5-13)8-18-10-15(23)21-14-9-17-6-7-19-14/h2-7,9,18H,8,10H2,1H3,(H,19,21,23)
• InChIKey: XQVSYHBNEUSDMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}amino)-N-(pyrazin-2-yl)acetamide
• IUPAC传统名: 2-({[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]methyl}amino)-N-(pyrazin-2-yl)acetamide
• 别名: 2-{[4-(5-methyl-1,2,4-oxadiazol-3-yl)benzyl]amino}-N-pyrazin-2-ylacetamide

理论计算性质

JChem

• Acid pKa: 11.338045
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.2702279
• LogD (pH = 7.4): 0.4627508
• Log P: 1.0541813
• 摩尔折射率: 100.1355 cm^3
• 极化性: 33.54288 Å^3
• 极化表面积: 105.83 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: 7
• 质子供体: 2
• Log P: 0.85
• LOG S: -2.29
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6