2-(2-methyl-1,3-thiazol-4-yl)-N-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 532391
• 分子式: C16H16N4O2S
• 平均质量: 328.38884
• 单一同位素质量: 328.09939677
• SMILES: n1c(onc1CCNC(=O)Cc1nc(sc1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1csc(n1)C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C16H16N4O2S/c1-11-18-13(10-23-11)9-15(21)17-8-7-14-19-16(22-20-14)12-5-3-2-4-6-12/h2-6,10H,7-9H2,1H3,(H,17,21)
• InChIKey: CJWNXFDQITVYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.883039
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4996526
• LogD (pH = 7.4): 2.5010052
• Log P: 2.5010223
• 摩尔折射率: 97.902 cm^3
• 极化性: 33.44536 Å^3
• 极化表面积: 80.91 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: 1.47
• LOG S: -2.85
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 6