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

• ChemBase编号: 405873
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: n1c(onc1C)c1cnc(c2cc(NC(=O)C)ccc2)cc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1ccc(cn1)c1onc(n1)C
• InChI: InChI=1S/C16H14N4O2/c1-10-18-16(22-20-10)13-6-7-15(17-9-13)12-4-3-5-14(8-12)19-11(2)21/h3-9H,1-2H3,(H,19,21)
• InChIKey: HROQYFCCNJTWGC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.12665
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4962857
• LogD (pH = 7.4): 2.497378
• Log P: 2.4973922
• 摩尔折射率: 93.8704 cm^3
• 极化性: 32.413403 Å^3
• 极化表面积: 80.91 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: 1.54
• LOG S: -2.66
• 极化表面积: 80.91 Å^2
• 可自由旋转的化学键: 3