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

• ChemBase编号: 608833
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(noc1C(NC(=O)C)C(C)C)c1ncccc1C
• Canonical SMILES: CC(=O)NC(c1onc(n1)c1ncccc1C)C(C)C
• InChI: InChI=1S/C14H18N4O2/c1-8(2)11(16-10(4)19)14-17-13(18-20-14)12-9(3)6-5-7-15-12/h5-8,11H,1-4H3,(H,16,19)
• InChIKey: AWGROGDIEHRTKT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.482919
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.376591
• LogD (pH = 7.4): 2.3765879
• Log P: 2.3765912
• 摩尔折射率: 85.3312 cm^3
• 极化性: 28.862965 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.64
• LOG S: -1.75
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4