5-(2,4-difluorophenoxymethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase编号: 638120
• 分子式: C11H10F2N2O2S
• 平均质量: 272.2711064
• 单一同位素质量: 272.04310501
• SMILES: n1c(noc1COc1c(cc(cc1)F)F)CSC
• Canonical SMILES: CSCc1noc(n1)COc1ccc(cc1F)F
• InChI: InChI=1S/C11H10F2N2O2S/c1-18-6-10-14-11(17-15-10)5-16-9-3-2-7(12)4-8(9)13/h2-4H,5-6H2,1H3
• InChIKey: HXJPYXKIYRDSIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenoxymethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC传统名: 5-(2,4-difluorophenoxymethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• 别名: 5-[(2,4-difluorophenoxy)methyl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

理论计算性质

JChem

• 极化性: 23.833042 Å^3
• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8474455
• LogD (pH = 7.4): 2.8474455
• Log P: 2.8474455
• 摩尔折射率: 64.6143 cm^3

Provided by Chembridge

• 极化表面积: 48.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 2.2
• LOG S: -3.06