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

• ChemBase编号: 442917
• 分子式: C15H14N4O3
• 平均质量: 298.29666
• 单一同位素质量: 298.10659033
• SMILES: n1c(oc(n1)CNC(=O)Cc1onc(c1)C)c1ccccc1
• Canonical SMILES: O=C(Cc1onc(c1)C)NCc1nnc(o1)c1ccccc1
• InChI: InChI=1S/C15H14N4O3/c1-10-7-12(22-19-10)8-13(20)16-9-14-17-18-15(21-14)11-5-3-2-4-6-11/h2-7H,8-9H2,1H3,(H,16,20)
• InChIKey: BUWFRJQFIFPSPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1342745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24748889
• LogD (pH = 7.4): 0.24748664
• Log P: 0.24749379
• 摩尔折射率: 89.9623 cm^3
• 极化性: 29.828444 Å^3
• 极化表面积: 94.05 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: 6
• 质子供体: 1
• Log P: -0.55
• LOG S: -2.22
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 5