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

• ChemBase编号: 474010
• 分子式: C13H10N4OS
• 平均质量: 270.3097
• 单一同位素质量: 270.05753196
• SMILES: n1c(noc1CSc1ncccn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)CSc1ncccn1
• InChI: InChI=1S/C13H10N4OS/c1-2-5-10(6-3-1)12-16-11(18-17-12)9-19-13-14-7-4-8-15-13/h1-8H,9H2
• InChIKey: SJKNHGOYJRISME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0079665
• LogD (pH = 7.4): 3.008031
• Log P: 3.0080316
• 摩尔折射率: 85.5416 cm^3
• 极化性: 28.438213 Å^3
• 极化表面积: 64.7 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: 1.91
• LOG S: -2.8
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4