5-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-3-methyl-1,2-oxazole

• ChemBase ID: 728276
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(n(Cc2onc(c2)C)ccn1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1nccn1Cc1onc(c1)C
• InChI: InChI=1S/C16H17N3O2/c1-3-20-15-7-5-4-6-14(15)16-17-8-9-19(16)11-13-10-12(2)18-21-13/h4-10H,3,11H2,1-2H3
• InChIKey: OQCVYZDAFXDCPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-3-methyl-1,2-oxazole
• IUPAC Traditional name: 5-{[2-(2-ethoxyphenyl)imidazol-1-yl]methyl}-3-methyl-1,2-oxazole
• Synonyms: 5-{[2-(2-ethoxyphenyl)-1H-imidazol-1-yl]methyl}-3-methylisoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0301037
• LogD (pH = 7.4): 2.4327333
• Log P: 2.4427485
• Molar Refractivity: 90.7465 cm^3
• Polarizability: 30.866312 Å^3
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.86
• LOG S: -2.85
• Polar Surface Area: 53.08 Å^2
• Rotatable Bonds: 5