3-acetamido-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}thiophene-2-carboxamide

• ChemBase编号: 641181
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c1(C(=O)N(Cc2nc(on2)CC(C)C)CC)c(NC(=O)C)ccs1
• Canonical SMILES: CCN(C(=O)c1sccc1NC(=O)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C16H22N4O3S/c1-5-20(9-13-18-14(23-19-13)8-10(2)3)16(22)15-12(6-7-24-15)17-11(4)21/h6-7,10H,5,8-9H2,1-4H3,(H,17,21)
• InChIKey: NKWMYBBZUIBPAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-acetamido-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}thiophene-2-carboxamide
• IUPAC传统名: 3-acetamido-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}thiophene-2-carboxamide
• 别名: 3-(acetylamino)-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.074622
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0648434
• LogD (pH = 7.4): 3.0648346
• Log P: 3.0648437
• 摩尔折射率: 94.3879 cm^3
• 极化性: 34.33362 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: 1.91
• LOG S: -3.38
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7