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

• ChemBase编号: 654943
• 分子式: C15H15N5O3
• 平均质量: 313.3113
• 单一同位素质量: 313.11748937
• SMILES: n1c(onc1CCNC(=O)Cc1nonc1C)c1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C15H15N5O3/c1-10-12(19-23-18-10)9-14(21)16-8-7-13-17-15(22-20-13)11-5-3-2-4-6-11/h2-6H,7-9H2,1H3,(H,16,21)
• InChIKey: JZEZDZUXPQNZNX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.608646
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6560172
• LogD (pH = 7.4): 1.6560172
• Log P: 1.6560172
• 摩尔折射率: 93.215 cm^3
• 极化性: 30.828339 Å^3
• 极化表面积: 106.94 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: 7
• 质子供体: 1
• Log P: 0.58
• LOG S: -1.98
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 6