5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole

• ChemBase ID: 753709
• Molecular Formular: C14H13F3N2O2
• Molecular Mass: 298.2604296
• Monoisotopic Mass: 298.09291233
• SMILES: n1c(onc1C1COCC1)c1cc(C(F)(F)F)ccc1C
• Canonical SMILES: Cc1ccc(cc1c1onc(n1)C1COCC1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N2O2/c1-8-2-3-10(14(15,16)17)6-11(8)13-18-12(19-21-13)9-4-5-20-7-9/h2-3,6,9H,4-5,7H2,1H3
• InChIKey: SYNSLETYNHDBKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(oxolan-3-yl)-1,2,4-oxadiazole
• Synonyms: 5-[2-methyl-5-(trifluoromethyl)phenyl]-3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7650623
• LogD (pH = 7.4): 3.7650623
• Log P: 3.7650623
• Molar Refractivity: 81.4107 cm^3
• Polarizability: 25.913378 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.25
• LOG S: -4.15
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 3