5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazole

• ChemBase ID: 678196
• Molecular Formular: C17H16N2O
• Molecular Mass: 264.32174
• Monoisotopic Mass: 264.12626314
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(cc(cc1)C)OC
• Canonical SMILES: COc1cc(C)ccc1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H16N2O/c1-12-8-9-14(15(10-12)20-2)17-16(18-11-19-17)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,18,19)
• InChIKey: ZHGBSFQOHCCFTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 4-(2-methoxy-4-methylphenyl)-5-phenyl-3H-imidazole
• Synonyms: 5-(2-methoxy-4-methylphenyl)-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4728985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5813193
• LogD (pH = 7.4): 3.8067665
• Log P: 3.8108282
• Molar Refractivity: 80.2951 cm^3
• Polarizability: 33.477352 Å^3
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.9
• LOG S: -5.31
• Polar Surface Area: 37.91 Å^2
• Rotatable Bonds: 3