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

• ChemBase编号: 741250
• 分子式: C13H16N4O2
• 平均质量: 260.29174
• 单一同位素质量: 260.12732577
• SMILES: c1(nonc1C)CC(=O)NC(c1ncccc1)CC
• Canonical SMILES: CCC(c1ccccn1)NC(=O)Cc1nonc1C
• InChI: InChI=1S/C13H16N4O2/c1-3-10(11-6-4-5-7-14-11)15-13(18)8-12-9(2)16-19-17-12/h4-7,10H,3,8H2,1-2H3,(H,15,18)
• InChIKey: NFUCWYQLAJUSSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.654237
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.798862
• LogD (pH = 7.4): 0.8131647
• Log P: 0.8133525
• 摩尔折射率: 69.626 cm^3
• 极化性: 26.351048 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: -0.27
• LOG S: -0.88
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5