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

• ChemBase编号: 771416
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: n1c(noc1Cn1nnc(c1)c1ccc(NC(=O)C)cc1)C1CCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)Cc1onc(n1)C1CCCCC1
• InChI: InChI=1S/C19H22N6O2/c1-13(26)20-16-9-7-14(8-10-16)17-11-25(24-22-17)12-18-21-19(23-27-18)15-5-3-2-4-6-15/h7-11,15H,2-6,12H2,1H3,(H,20,26)
• InChIKey: XNBJYFWHEIYJIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3873248
• LogD (pH = 7.4): 3.3873258
• Log P: 3.3873258
• 摩尔折射率: 113.3279 cm^3
• 极化性: 38.802734 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: 2.29
• LOG S: -3.83
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5