4-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-4H-1,2,4-triazole

• ChemBase ID: 837575
• Molecular Formular: C17H14N4O3
• Molecular Mass: 322.31806
• Monoisotopic Mass: 322.10659033
• SMILES: n1c(oc(c1COc1cc(n2cnnc2)ccc1)C)c1occc1
• Canonical SMILES: Cc1oc(nc1COc1cccc(c1)n1cnnc1)c1ccco1
• InChI: InChI=1S/C17H14N4O3/c1-12-15(20-17(24-12)16-6-3-7-22-16)9-23-14-5-2-4-13(8-14)21-10-18-19-11-21/h2-8,10-11H,9H2,1H3
• InChIKey: KXHCZNMERSFPTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-4H-1,2,4-triazole
• IUPAC Traditional name: 4-(3-{[2-(furan-2-yl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-1,2,4-triazole
• Synonyms: 4-(3-{[2-(2-furyl)-5-methyl-1,3-oxazol-4-yl]methoxy}phenyl)-4H-1,2,4-triazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6505662
• LogD (pH = 7.4): 1.6507003
• Log P: 1.650702
• Molar Refractivity: 108.1278 cm^3
• Polarizability: 33.551464 Å^3
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.29
• LOG S: -3.51
• Polar Surface Area: 79.11 Å^2
• Rotatable Bonds: 5