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

• ChemBase编号: 528460
• 分子式: C13H12N4O2S2
• 平均质量: 320.38998
• 单一同位素质量: 320.04016764
• SMILES: n1c(onc1CNC(=O)Cc1nc(sc1)C)c1sccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C13H12N4O2S2/c1-8-15-9(7-21-8)5-12(18)14-6-11-16-13(19-17-11)10-3-2-4-20-10/h2-4,7H,5-6H2,1H3,(H,14,18)
• InChIKey: VUPBXSDMDQTQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.271165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.948503
• LogD (pH = 7.4): 1.9498502
• Log P: 1.9498727
• 摩尔折射率: 90.0925 cm^3
• 极化性: 30.369843 Å^3
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.39
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 5