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

• ChemBase编号: 652346
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1c(onc1c1c(ccnc1)C)C(NC(=O)C)C(C)C
• Canonical SMILES: CC(=O)NC(c1onc(n1)c1cnccc1C)C(C)C
• InChI: InChI=1S/C14H18N4O2/c1-8(2)12(16-10(4)19)14-17-13(18-20-14)11-7-15-6-5-9(11)3/h5-8,12H,1-4H3,(H,16,19)
• InChIKey: PRNFXCKDPRETJE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3956175
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9361103
• LogD (pH = 7.4): 1.9887496
• Log P: 1.989478
• 摩尔折射率: 85.7032 cm^3
• 极化性: 28.853546 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: 0.43
• LOG S: -1.57
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 4