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

• ChemBase编号: 655106
• 分子式: C15H16N6O3
• 平均质量: 328.32594
• 单一同位素质量: 328.1283884
• SMILES: n1nn(cc1c1ccc(NC(=O)C)cc1)CCOc1nonc1C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CCOc1nonc1C
• InChI: InChI=1S/C15H16N6O3/c1-10-15(19-24-18-10)23-8-7-21-9-14(17-20-21)12-3-5-13(6-4-12)16-11(2)22/h3-6,9H,7-8H2,1-2H3,(H,16,22)
• InChIKey: ALUACYJRKVTQFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9108515
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2497377
• LogD (pH = 7.4): 1.2497386
• Log P: 1.2497387
• 摩尔折射率: 98.7734 cm^3
• 极化性: 32.890907 Å^3
• 极化表面积: 107.96 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: 0.92
• LOG S: -2.38
• 极化表面积: 107.96 Å^2
• 可自由旋转的化学键: 6