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

• ChemBase编号: 826737
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(noc1c1cc(NC(=O)C(n2ncnc2)C)ccc1)c1c(C)cccc1
• Canonical SMILES: O=C(C(n1cncn1)C)Nc1cccc(c1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H18N6O2/c1-13-6-3-4-9-17(13)18-24-20(28-25-18)15-7-5-8-16(10-15)23-19(27)14(2)26-12-21-11-22-26/h3-12,14H,1-2H3,(H,23,27)
• InChIKey: PSCCNMLJVVXDRW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.848344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.825606
• LogD (pH = 7.4): 3.8257966
• Log P: 3.8258007
• 摩尔折射率: 139.1613 cm^3
• 极化性: 39.998646 Å^3
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.98
• LOG S: -4.48
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5