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

• ChemBase编号: 752067
• 分子式: C11H12N4O2S
• 平均质量: 264.30358
• 单一同位素质量: 264.06809664
• SMILES: n1c(noc1CSc1ncccn1)C1COCC1
• Canonical SMILES: C1OCC(C1)c1noc(n1)CSc1ncccn1
• InChI: InChI=1S/C11H12N4O2S/c1-3-12-11(13-4-1)18-7-9-14-10(15-17-9)8-2-5-16-6-8/h1,3-4,8H,2,5-7H2
• InChIKey: GEBJMIVDGDAZBM-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)pyrimidine
• IUPAC传统名: 2-({[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]methyl}sulfanyl)pyrimidine
• 别名: 2-({[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]methyl}thio)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1945794
• LogD (pH = 7.4): 1.1946437
• Log P: 1.1946446
• 摩尔折射率: 68.7506 cm^3
• 极化性: 25.492188 Å^3
• 极化表面积: 73.93 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: 6
• 质子供体: 0
• Log P: 0.48
• LOG S: -1.54
• 极化表面积: 73.93 Å^2
• 可自由旋转的化学键: 4