2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole

• ChemBase ID: 775976
• Molecular Formular: C17H18N4O2
• Molecular Mass: 310.35042
• Monoisotopic Mass: 310.14297584
• SMILES: c12c(noc1CCN(C2)Cc1ncc[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1noc2c1CN(CC2)Cc1ncc[nH]1
• InChI: InChI=1S/C17H18N4O2/c1-22-13-4-2-3-12(9-13)17-14-10-21(8-5-15(14)23-20-17)11-16-18-6-7-19-16/h2-4,6-7,9H,5,8,10-11H2,1H3,(H,18,19)
• InChIKey: OMFVHCCGOOWLBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(3-methoxyphenyl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• IUPAC Traditional name: 2-{[3-(3-methoxyphenyl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]methyl}-1H-imidazole
• Synonyms: 5-(1H-imidazol-2-ylmethyl)-3-(3-methoxyphenyl)-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.72377205
• LogD (pH = 7.4): 1.5213135
• Log P: 1.5649501
• Molar Refractivity: 87.462 cm^3
• Polarizability: 34.268295 Å^3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.73
• LOG S: -2.3
• Polar Surface Area: 67.18 Å^2
• Rotatable Bonds: 3