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

• ChemBase编号: 428735
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: c1(nonc1C)CC(=O)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: O=C(Cc1nonc1C)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C15H16N6O2/c1-10(18-15(22)7-14-11(2)19-23-20-14)12-3-5-13(6-4-12)21-9-16-8-17-21/h3-6,8-10H,7H2,1-2H3,(H,18,22)
• InChIKey: PFFPHZBHJSWYIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.447493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.67404246
• LogD (pH = 7.4): 0.6741391
• Log P: 0.67414033
• 摩尔折射率: 85.2418 cm^3
• 极化性: 31.597656 Å^3
• 极化表面积: 98.73 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: -0.2
• LOG S: -2.62
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5