5-(2,3-dimethoxyphenyl)-4-phenyl-1H-imidazole

• ChemBase ID: 324422
• Molecular Formular: C17H16N2O2
• Molecular Mass: 280.32114
• Monoisotopic Mass: 280.12117776
• SMILES: c1(c(nc[nH]1)c1ccccc1)c1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1c1[nH]cnc1c1ccccc1
• InChI: InChI=1S/C17H16N2O2/c1-20-14-10-6-9-13(17(14)21-2)16-15(18-11-19-16)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,18,19)
• InChIKey: WKLHOKOIOUGHFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: 4.11
• LOG S: -4.75
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 2.9326148
• LogD (pH = 7.4): 3.1361983
• Log P: 3.1397355
• Molar Refractivity: 81.7171 cm^3
• Polarizability: 34.1681 Å^3
• Polar Surface Area: 47.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.360499
• H Acceptors: 3
• H Donor: 1