3-(2H-1,3-benzodioxol-5-ylmethyl)-5-[(methylsulfanyl)methyl]-1,2,4-oxadiazole

• ChemBase ID: 541751
• Molecular Formular: C12H12N2O3S
• Molecular Mass: 264.30028
• Monoisotopic Mass: 264.05686325
• SMILES: n1c(noc1CSC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CSCc1onc(n1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C12H12N2O3S/c1-18-6-12-13-11(14-17-12)5-8-2-3-9-10(4-8)16-7-15-9/h2-4H,5-7H2,1H3
• InChIKey: KJYWVYPELPURDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5585806
• LogD (pH = 7.4): 2.5585806
• Log P: 2.5585806
• Molar Refractivity: 68.7082 cm^3
• Polarizability: 26.04963 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.6
• LOG S: -2.5
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 4