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

• ChemBase编号: 493836
• 分子式: C15H13N3O2S
• 平均质量: 299.34762
• 单一同位素质量: 299.07284767
• SMILES: n1c(noc1CSc1ncccc1)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1noc(n1)CSc1ccccn1
• InChI: InChI=1S/C15H13N3O2S/c19-9-11-4-6-12(7-5-11)15-17-13(20-18-15)10-21-14-3-1-2-8-16-14/h1-8,19H,9-10H2
• InChIKey: NIXOXVWLKBHQER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.867618
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.983446
• LogD (pH = 7.4): 2.9863398
• Log P: 2.9863768
• 摩尔折射率: 93.9038 cm^3
• 极化性: 31.766243 Å^3
• 极化表面积: 72.04 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: 5
• 质子供体: 1
• Log P: 1.76
• LOG S: -2.89
• 极化表面积: 72.04 Å^2
• 可自由旋转的化学键: 5