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

• ChemBase ID: 638120
• Molecular Formular: C11H10F2N2O2S
• Molecular Mass: 272.2711064
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-difluorophenoxymethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(2,4-difluorophenoxymethyl)-3-[(methylsulfanyl)methyl]-1,2,4-oxadiazole
• Synonyms: 5-[(2,4-difluorophenoxy)methyl]-3-[(methylthio)methyl]-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• Polarizability: 23.833042 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8474455
• LogD (pH = 7.4): 2.8474455
• Log P: 2.8474455
• Molar Refractivity: 64.6143 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 2.2
• LOG S: -3.06