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

• ChemBase编号: 416043
• 分子式: C20H18N6O2
• 平均质量: 374.39592
• 单一同位素质量: 374.14912385
• SMILES: n1c(onc1c1ccncc1)C(n1c(ncc1)c1ccc(NC(=O)C)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1C(c1onc(n1)c1ccncc1)C
• InChI: InChI=1S/C20H18N6O2/c1-13(20-24-18(25-28-20)15-7-9-21-10-8-15)26-12-11-22-19(26)16-3-5-17(6-4-16)23-14(2)27/h3-13H,1-2H3,(H,23,27)
• InChIKey: PQCMEJNYEZNPED-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.001959
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.207435
• LogD (pH = 7.4): 2.77404
• Log P: 2.7930474
• 摩尔折射率: 126.1779 cm^3
• 极化性: 39.972668 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: 2.09
• LOG S: -3.71
• 极化表面积: 98.73 Å^2
• 可自由旋转的化学键: 5