3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]propanamide

• ChemBase编号: 611786
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c1(nc(on1)CCC(=O)NC(Cc1ncccc1C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(Cc1ncccc1C)C)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H24N4O2/c1-14-7-4-5-9-17(14)21-24-20(27-25-21)11-10-19(26)23-16(3)13-18-15(2)8-6-12-22-18/h4-9,12,16H,10-11,13H2,1-3H3,(H,23,26)
• InChIKey: QBBGEOLZQTUFAF-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-(3-methylpyridin-2-yl)propan-2-yl]propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(3-methylpyridin-2-yl)propan-2-yl]propanamide
• 别名: N-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]-3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 15.245273
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.717818
• LogD (pH = 7.4): 3.846036
• Log P: 3.8479626
• 摩尔折射率: 115.2722 cm^3
• 极化性: 40.19376 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.8
• LOG S: -2.09
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 7