3-{[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole

• ChemBase ID: 844281
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c1(c2c(cc(cc2)OC)OC)n(Cc2nocc2)ccn1
• Canonical SMILES: COc1cc(OC)ccc1c1nccn1Cc1nocc1
• InChI: InChI=1S/C15H15N3O3/c1-19-12-3-4-13(14(9-12)20-2)15-16-6-7-18(15)10-11-5-8-21-17-11/h3-9H,10H2,1-2H3
• InChIKey: YMFKZERPFKADHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}-1,2-oxazole
• IUPAC Traditional name: 3-{[2-(2,4-dimethoxyphenyl)imidazol-1-yl]methyl}-1,2-oxazole
• Synonyms: 3-{[2-(2,4-dimethoxyphenyl)-1H-imidazol-1-yl]methyl}isoxazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5207808
• LogD (pH = 7.4): 1.9472214
• Log P: 1.95837
• Molar Refractivity: 87.4699 cm^3
• Polarizability: 29.788687 Å^3
• Polar Surface Area: 62.31 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: 0.92
• LOG S: -2.07
• Polar Surface Area: 62.31 Å^2
• Rotatable Bonds: 5