3-{[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}phenol

• ChemBase编号: 555615
• 分子式: C15H13N3O2
• 平均质量: 267.28262
• 单一同位素质量: 267.10077667
• SMILES: c1(nc(on1)Cc1cc(O)ccc1)c1ncccc1C
• Canonical SMILES: Oc1cccc(c1)Cc1onc(n1)c1ncccc1C
• InChI: InChI=1S/C15H13N3O2/c1-10-4-3-7-16-14(10)15-17-13(20-18-15)9-11-5-2-6-12(19)8-11/h2-8,19H,9H2,1H3
• InChIKey: MMEDQJLMYHOROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}phenol
• IUPAC传统名: 3-{[3-(3-methylpyridin-2-yl)-1,2,4-oxadiazol-5-yl]methyl}phenol
• 别名: 3-{[3-(3-methyl-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 9.914833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5367823
• LogD (pH = 7.4): 3.535479
• Log P: 3.536799
• 摩尔折射率: 85.741 cm^3
• 极化性: 28.549822 Å^3
• 极化表面积: 72.04 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: 1.77
• LOG S: -2.08
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 3