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

• ChemBase ID: 745142
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: n1nc(cn1Cc1noc(c1)c1cc(OC)ccc1)C1COCC1
• Canonical SMILES: COc1cccc(c1)c1onc(c1)Cn1nnc(c1)C1COCC1
• InChI: InChI=1S/C17H18N4O3/c1-22-15-4-2-3-12(7-15)17-8-14(19-24-17)9-21-10-16(18-20-21)13-5-6-23-11-13/h2-4,7-8,10,13H,5-6,9,11H2,1H3
• InChIKey: UZIRQWBZZCOBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.8639836
• LogD (pH = 7.4): 1.8639903
• Log P: 1.8639904
• Molar Refractivity: 98.9149 cm^3
• Polarizability: 34.32688 Å^3
• Polar Surface Area: 75.2 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: 0.63
• LOG S: -2.12
• Polar Surface Area: 75.2 Å^2
• Rotatable Bonds: 5