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

• ChemBase编号: 644251
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1c(onc1CNC(=O)Cn1c(ncc1)c1ccccc1)c1sccc1
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C18H15N5O2S/c24-16(12-23-9-8-19-17(23)13-5-2-1-3-6-13)20-11-15-21-18(25-22-15)14-7-4-10-26-14/h1-10H,11-12H2,(H,20,24)
• InChIKey: XFIQMMMIJNXLQN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.478303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1937206
• LogD (pH = 7.4): 2.7606199
• Log P: 2.7796905
• 摩尔折射率: 118.5455 cm^3
• 极化性: 37.81057 Å^3
• 极化表面积: 85.84 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: 2.23
• LOG S: -3.77
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6