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

• ChemBase编号: 750445
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: n1c(onc1CC)C(NC(=O)Cc1ccncc1)C
• Canonical SMILES: CCc1noc(n1)C(NC(=O)Cc1ccncc1)C
• InChI: InChI=1S/C13H16N4O2/c1-3-11-16-13(19-17-11)9(2)15-12(18)8-10-4-6-14-7-5-10/h4-7,9H,3,8H2,1-2H3,(H,15,18)
• InChIKey: YVAJFEYTOIMVDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-4-yl)acetamide
• IUPAC传统名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(pyridin-4-yl)acetamide
• 别名: N-[1-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(4-pyridinyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.927237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1130539
• LogD (pH = 7.4): 1.225601
• Log P: 1.2273091
• 摩尔折射率: 70.2285 cm^3
• 极化性: 26.346176 Å^3
• 极化表面积: 80.91 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: 5
• 质子供体: 1
• Log P: -0.32
• LOG S: -2.47
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4