N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-2-(thiophen-2-yl)acetamide

• ChemBase编号: 663533
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: C(=O)(C(=O)N(Cc1nc(on1)CC(C)C)CC)c1sccc1
• Canonical SMILES: CCN(C(=O)C(=O)c1cccs1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H19N3O3S/c1-4-18(15(20)14(19)11-6-5-7-22-11)9-12-16-13(21-17-12)8-10(2)3/h5-7,10H,4,8-9H2,1-3H3
• InChIKey: VTSDMWDSFOWAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-2-oxo-2-(thiophen-2-yl)acetamide
• 别名: N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-2-oxo-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8562381
• LogD (pH = 7.4): 2.8562381
• Log P: 2.8562381
• 摩尔折射率: 84.4664 cm^3
• 极化性: 31.544785 Å^3
• 极化表面积: 76.3 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: 0
• Log P: 1.62
• LOG S: -2.93
• 极化表面积: 76.3 Å^2
• 可自由旋转的化学键: 7