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

• ChemBase编号: 687472
• 分子式: C16H21N3O3S
• 平均质量: 335.42124
• 单一同位素质量: 335.13036255
• SMILES: n1c(onc1CC(C)C)C(NC(=O)Cc1cc(sc1)C(=O)C)C
• Canonical SMILES: CC(Cc1noc(n1)C(NC(=O)Cc1csc(c1)C(=O)C)C)C
• InChI: InChI=1S/C16H21N3O3S/c1-9(2)5-14-18-16(22-19-14)10(3)17-15(21)7-12-6-13(11(4)20)23-8-12/h6,8-10H,5,7H2,1-4H3,(H,17,21)
• InChIKey: VNKCWIZKFWZXJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.007602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5717554
• LogD (pH = 7.4): 2.5717456
• Log P: 2.5717554
• 摩尔折射率: 88.8277 cm^3
• 极化性: 33.37053 Å^3
• 极化表面积: 85.09 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: 1.12
• LOG S: -2.6
• 极化表面积: 85.09 Å^2
• 可自由旋转的化学键: 7