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

• ChemBase编号: 481949
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: c1(nc(on1)CCC(=O)NCc1oc(nn1)c1ccccc1)c1c(C)cccc1
• Canonical SMILES: O=C(NCc1nnc(o1)c1ccccc1)CCc1onc(n1)c1ccccc1C
• InChI: InChI=1S/C21H19N5O3/c1-14-7-5-6-10-16(14)20-23-18(29-26-20)12-11-17(27)22-13-19-24-25-21(28-19)15-8-3-2-4-9-15/h2-10H,11-13H2,1H3,(H,22,27)
• InChIKey: ABVMSRNBCDXEBJ-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-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• IUPAC传统名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide
• 别名: 3-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.67966
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9577267
• LogD (pH = 7.4): 2.9577246
• Log P: 2.9577267
• 摩尔折射率: 129.1461 cm^3
• 极化性: 41.03962 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.78
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 7