5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

• ChemBase ID: 684508
• Molecular Formular: C19H20F3N3O2
• Molecular Mass: 379.3762096
• Monoisotopic Mass: 379.15076156
• SMILES: c1(nc(nn1CC(F)(F)F)C1CCOCC1)c1oc2c(c1C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)oc(c2C)c1nc(nn1CC(F)(F)F)C1CCOCC1
• InChI: InChI=1S/C19H20F3N3O2/c1-11-3-4-14-12(2)16(27-15(14)9-11)18-23-17(13-5-7-26-8-6-13)24-25(18)10-19(20,21)22/h3-4,9,13H,5-8,10H2,1-2H3
• InChIKey: RZJZMSFMJVSNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
• IUPAC Traditional name: 5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(oxan-4-yl)-1-(2,2,2-trifluoroethyl)-1,2,4-triazole
• Synonyms: 5-(3,6-dimethyl-1-benzofuran-2-yl)-3-(tetrahydro-2H-pyran-4-yl)-1-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.638466
• LogD (pH = 7.4): 4.6384687
• Log P: 4.6384687
• Molar Refractivity: 116.8633 cm^3
• Polarizability: 36.326458 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.3
• LOG S: -5.64
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 4