N'-(4-methylphenyl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanediamide

• ChemBase编号: 348524
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(noc1CNC(=O)CC(=O)Nc1ccc(cc1)C)c1cc(ccc1)C
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1)C)NCc1onc(n1)c1cccc(c1)C
• InChI: InChI=1S/C20H20N4O3/c1-13-6-8-16(9-7-13)22-18(26)11-17(25)21-12-19-23-20(24-27-19)15-5-3-4-14(2)10-15/h3-10H,11-12H2,1-2H3,(H,21,25)(H,22,26)
• InChIKey: GWRULBHVTUABIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(4-methylphenyl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanediamide
• IUPAC传统名: N'-(4-methylphenyl)-N-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}propanediamide
• 别名: N-(4-methylphenyl)-N'-{[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl}malonamide

理论计算性质

JChem

• Acid pKa: 12.61012
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6470618
• LogD (pH = 7.4): 3.6470592
• Log P: 3.6470618
• 摩尔折射率: 114.0332 cm^3
• 极化性: 38.613037 Å^3
• 极化表面积: 97.12 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: 5
• 质子供体: 2
• Log P: 2.54
• LOG S: -4.03
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 6