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

• ChemBase编号: 621835
• 分子式: C11H14N6O3
• 平均质量: 278.26726
• 单一同位素质量: 278.11273834
• SMILES: c1(nonc1C)OCCNCC(=O)Nc1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCCOc1nonc1C
• InChI: InChI=1S/C11H14N6O3/c1-8-11(17-20-16-8)19-5-4-13-7-10(18)15-9-6-12-2-3-14-9/h2-3,6,13H,4-5,7H2,1H3,(H,14,15,18)
• InChIKey: WAXNDRBJVUVJRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.337952
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -3.311267
• LogD (pH = 7.4): -1.6268951
• Log P: -1.162758
• 摩尔折射率: 70.8828 cm^3
• 极化性: 25.936148 Å^3
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.84
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 7