2-{5-[(phenylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

• ChemBase编号: 821473
• 分子式: C13H10N4OS
• 平均质量: 270.3097
• 单一同位素质量: 270.05753196
• SMILES: c1(nc(on1)CSc1ccccc1)c1nccnc1
• Canonical SMILES: c1ccc(cc1)SCc1onc(n1)c1cnccn1
• InChI: InChI=1S/C13H10N4OS/c1-2-4-10(5-3-1)19-9-12-16-13(17-18-12)11-8-14-6-7-15-11/h1-8H,9H2
• InChIKey: VXZCCVHHHPFQSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(phenylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• IUPAC传统名: 2-{5-[(phenylsulfanyl)methyl]-1,2,4-oxadiazol-3-yl}pyrazine
• 别名: 2-{5-[(phenylthio)methyl]-1,2,4-oxadiazol-3-yl}pyrazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.274179
• LogD (pH = 7.4): 2.2741792
• Log P: 2.2741792
• 摩尔折射率: 84.2455 cm^3
• 极化性: 28.422615 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: 1.55
• LOG S: -2.5
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 4