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

• ChemBase ID: 321150
• Molecular Formular: C20H18N4O2
• Molecular Mass: 346.38252
• Monoisotopic Mass: 346.14297584
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1nc(nc1)C
• Canonical SMILES: Cc1ncn(n1)Cc1nc(oc1C)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H18N4O2/c1-14-19(12-24-13-21-15(2)23-24)22-20(25-14)16-7-6-10-18(11-16)26-17-8-4-3-5-9-17/h3-11,13H,12H2,1-2H3
• InChIKey: HFYCIOZKGCDBTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7035542
• LogD (pH = 7.4): 3.7037425
• Log P: 3.703745
• Molar Refractivity: 120.0518 cm^3
• Polarizability: 37.716743 Å^3
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.01
• LOG S: -5.15
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5