2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyridine

• ChemBase编号: 643960
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: n1c(noc1CSc1ncccc1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CSc1ccccn1
• InChI: InChI=1S/C12H13N3O2S/c1-2-5-13-11(3-1)18-8-10-14-12(15-17-10)9-4-6-16-7-9/h1-3,5,9H,4,6-8H2
• InChIKey: ZHNKRKWEIXZFQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyridine
• IUPAC传统名: 2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyridine
• 别名: 2-({[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thio)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9308903
• LogD (pH = 7.4): 1.9337842
• Log P: 1.9338212
• 摩尔折射率: 70.2969 cm^3
• 极化性: 26.32474 Å^3
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -1.75
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 4