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

• ChemBase编号: 398762
• 分子式: C15H11N3O3
• 平均质量: 281.26614
• 单一同位素质量: 281.08004123
• SMILES: n1c(onc1C)c1cnc(c2cc(C(=O)O)ccc2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C15H11N3O3/c1-9-17-14(21-18-9)12-5-6-13(16-8-12)10-3-2-4-11(7-10)15(19)20/h2-8H,1H3,(H,19,20)
• InChIKey: YZCAUUPCMZEAGH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9965415
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1873732
• LogD (pH = 7.4): -0.47015288
• Log P: 2.450844
• 摩尔折射率: 86.2636 cm^3
• 极化性: 29.85644 Å^3
• 极化表面积: 89.11 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: 6
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.42
• 极化表面积: 89.11 Å^2
• 可自由旋转的化学键: 3