3-[(methylsulfanyl)methyl]-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole

• ChemBase编号: 583998
• 分子式: C13H11N3O2S
• 平均质量: 273.31034
• 单一同位素质量: 273.05719761
• SMILES: c1(c2noc(c2)c2ccccc2)nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)c1noc(c1)c1ccccc1
• InChI: InChI=1S/C13H11N3O2S/c1-19-8-12-14-13(18-16-12)10-7-11(17-15-10)9-5-3-2-4-6-9/h2-7H,8H2,1H3
• InChIKey: CFKMMKAFKTWQOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-(5-phenyl-1,2-oxazol-3-yl)-1,2,4-oxadiazole
• 别名: 3-[(methylthio)methyl]-5-(5-phenyl-3-isoxazolyl)-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2916062
• LogD (pH = 7.4): 3.2916062
• Log P: 3.2916062
• 摩尔折射率: 84.964 cm^3
• 极化性: 29.425373 Å^3
• 极化表面积: 64.95 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: 2.37
• LOG S: -3.22
• 极化表面积: 64.95 Å^2
• 可自由旋转的化学键: 4