2,3-dimethyl-6-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}quinoxaline

• ChemBase编号: 498347
• 分子式: C14H14N4OS
• 平均质量: 286.35216
• 单一同位素质量: 286.08883209
• SMILES: n1c(onc1CSC)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: CSCc1noc(n1)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C14H14N4OS/c1-8-9(2)16-12-6-10(4-5-11(12)15-8)14-17-13(7-20-3)18-19-14/h4-6H,7H2,1-3H3
• InChIKey: SYCHPKNMZQZSDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-6-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}quinoxaline
• IUPAC传统名: 2,3-dimethyl-6-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}quinoxaline
• 别名: 2,3-dimethyl-6-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}quinoxaline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.617584
• LogD (pH = 7.4): 2.61772
• Log P: 2.6177218
• 摩尔折射率: 89.4557 cm^3
• 极化性: 31.71905 Å^3
• 极化表面积: 64.7 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: 2.65
• LOG S: -3.55
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3