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

• ChemBase编号: 488498
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: n1c(onc1CCN(C(=O)CC(=O)Nc1ccc(cc1)C)C)C(C)C
• Canonical SMILES: O=C(CC(=O)N(CCc1noc(n1)C(C)C)C)Nc1ccc(cc1)C
• InChI: InChI=1S/C18H24N4O3/c1-12(2)18-20-15(21-25-18)9-10-22(4)17(24)11-16(23)19-14-7-5-13(3)6-8-14/h5-8,12H,9-11H2,1-4H3,(H,19,23)
• InChIKey: HAHYNYZGDXAWPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.175316
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9159138
• LogD (pH = 7.4): 2.915913
• Log P: 2.9159138
• 摩尔折射率: 97.0028 cm^3
• 极化性: 35.728157 Å^3
• 极化表面积: 88.33 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: 1.55
• LOG S: -3.04
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7