3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

• ChemBase编号: 707845
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(nc(on1)CCC(=O)NC(c1ncn[nH]1)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1ncn[nH]1)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C16H18N6O2/c1-10-5-3-4-6-12(10)16-20-14(24-22-16)8-7-13(23)19-11(2)15-17-9-18-21-15/h3-6,9,11H,7-8H2,1-2H3,(H,19,23)(H,17,18,21)
• InChIKey: CPJWWGBMJNGBLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(2H-1,2,4-triazol-3-yl)ethyl]propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 8.223634
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0926824
• LogD (pH = 7.4): 2.0346332
• Log P: 2.0935383
• 摩尔折射率: 100.4743 cm^3
• 极化性: 33.44297 Å^3
• 极化表面积: 109.59 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: 0.35
• LOG S: -1.87
• 极化表面积: 109.59 Å^2
• 可自由旋转的化学键: 6