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

• ChemBase编号: 762391
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: n1c(onc1CC(C)C)C(NC(=O)c1cc(sc1)C(=O)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)c1csc(c1)C(=O)C)C)C
• InChI: InChI=1S/C15H19N3O3S/c1-8(2)5-13-17-15(21-18-13)9(3)16-14(20)11-6-12(10(4)19)22-7-11/h6-9H,5H2,1-4H3,(H,16,20)
• InChIKey: IMWYMUYKOOARPM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.908575
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4952676
• LogD (pH = 7.4): 2.4952676
• Log P: 2.4952676
• 摩尔折射率: 84.7763 cm^3
• 极化性: 31.35019 Å^3
• 极化表面积: 85.09 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: 1
• Log P: 1.71
• LOG S: -3.0
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 6