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

• ChemBase ID: 398666
• Molecular Formular: C19H16N4O2
• Molecular Mass: 332.35594
• Monoisotopic Mass: 332.12732577
• SMILES: n1c(c(oc1c1cc(Oc2ccccc2)ccc1)C)Cn1ncnc1
• Canonical SMILES: Cc1oc(nc1Cn1cncn1)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C19H16N4O2/c1-14-18(11-23-13-20-12-21-23)22-19(24-14)15-6-5-9-17(10-15)25-16-7-3-2-4-8-16/h2-10,12-13H,11H2,1H3
• InChIKey: UEFMGJOVDMGERX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1H-1,2,4-triazole
• IUPAC Traditional name: 1-{[5-methyl-2-(3-phenoxyphenyl)-1,3-oxazol-4-yl]methyl}-1,2,4-triazole
• Synonyms: 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): 3.1868217
• LogD (pH = 7.4): 3.1870387
• Log P: 3.1870413
• Molar Refractivity: 115.4274 cm^3
• Polarizability: 35.95451 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: 3.96
• LOG S: -5.0
• Polar Surface Area: 65.97 Å^2
• Rotatable Bonds: 5