4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]benzamide

• ChemBase编号: 752117
• 分子式: C15H12N4O2
• 平均质量: 280.28138
• 单一同位素质量: 280.09602564
• SMILES: n1c(onc1C)c1cc(ncc1)c1ccc(C(=O)N)cc1
• Canonical SMILES: Cc1noc(n1)c1ccnc(c1)c1ccc(cc1)C(=O)N
• InChI: InChI=1S/C15H12N4O2/c1-9-18-15(21-19-9)12-6-7-17-13(8-12)10-2-4-11(5-3-10)14(16)20/h2-8H,1H3,(H2,16,20)
• InChIKey: YNEVALIZSLSBPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]benzamide
• IUPAC传统名: 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]benzamide
• 别名: 4-[4-(3-methyl-1,2,4-oxadiazol-5-yl)pyridin-2-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.222252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9449006
• LogD (pH = 7.4): 1.9449515
• Log P: 1.9449521
• 摩尔折射率: 88.0858 cm^3
• 极化性: 30.363096 Å^3
• 极化表面积: 94.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.01
• LOG S: -2.11
• 极化表面积: 94.9 Å^2
• 可自由旋转的化学键: 3