2-(methylsulfanyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine

• ChemBase编号: 716113
• 分子式: C12H13N3O2S
• 平均质量: 263.31552
• 单一同位素质量: 263.07284767
• SMILES: n1c(c2c(nccc2)SC)onc1C1COCC1
• Canonical SMILES: CSc1ncccc1c1onc(n1)C1COCC1
• InChI: InChI=1S/C12H13N3O2S/c1-18-12-9(3-2-5-13-12)11-14-10(15-17-11)8-4-6-16-7-8/h2-3,5,8H,4,6-7H2,1H3
• InChIKey: SXUIZHAUHOTCQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(methylsulfanyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine
• IUPAC传统名: 2-(methylsulfanyl)-3-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]pyridine
• 别名: 2-(methylthio)-3-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4368763
• LogD (pH = 7.4): 2.4371223
• Log P: 2.4371254
• 摩尔折射率: 81.3113 cm^3
• 极化性: 26.999119 Å^3
• 极化表面积: 61.04 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: 0
• Log P: 1.84
• LOG S: -2.69
• 极化表面积: 61.04 Å^2
• 可自由旋转的化学键: 3