2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide

• ChemBase编号: 863108
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(nc(on1)CCNC(=O)CNC)c1ncccc1
• Canonical SMILES: CNCC(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C12H15N5O2/c1-13-8-10(18)15-7-5-11-16-12(17-19-11)9-4-2-3-6-14-9/h2-4,6,13H,5,7-8H2,1H3,(H,15,18)
• InChIKey: QYXTYGIRWZNQQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• IUPAC传统名: 2-(methylamino)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}acetamide
• 别名: N~2~-methyl-N~1~-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]glycinamide

理论计算性质

JChem

• Acid pKa: 14.870582
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.883254
• LogD (pH = 7.4): -1.2649391
• Log P: 0.15136687
• 摩尔折射率: 79.6342 cm^3
• 极化性: 26.797197 Å^3
• 极化表面积: 92.94 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: -0.68
• LOG S: -1.83
• 极化表面积: 92.94 Å^2
• 可自由旋转的化学键: 6