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

• ChemBase编号: 531093
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: n1c(onc1CC)CCNC(=O)CC(=O)Nc1ccc(cc1)C
• Canonical SMILES: CCc1noc(n1)CCNC(=O)CC(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-13-19-16(23-20-13)8-9-17-14(21)10-15(22)18-12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3,(H,17,21)(H,18,22)
• InChIKey: KICFGVLDEKBALM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.210557
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1436656
• LogD (pH = 7.4): 2.1436648
• Log P: 2.1436656
• 摩尔折射率: 87.5316 cm^3
• 极化性: 32.06176 Å^3
• 极化表面积: 97.12 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: 2
• Log P: 0.73
• LOG S: -2.13
• 极化表面积: 97.12 Å^2
• 可自由旋转的化学键: 7