2-[4-(2,3-dimethoxyphenyl)benzoyl]-1H-imidazole

• ChemBase ID: 413384
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: c1(ncc[nH]1)C(=O)c1ccc(c2c(c(OC)ccc2)OC)cc1
• Canonical SMILES: COc1c(OC)cccc1c1ccc(cc1)C(=O)c1ncc[nH]1
• InChI: InChI=1S/C18H16N2O3/c1-22-15-5-3-4-14(17(15)23-2)12-6-8-13(9-7-12)16(21)18-19-10-11-20-18/h3-11H,1-2H3,(H,19,20)
• InChIKey: HMMQEUNMGRQJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2,3-dimethoxyphenyl)benzoyl]-1H-imidazole
• IUPAC Traditional name: 2-[4-(2,3-dimethoxyphenyl)benzoyl]-1H-imidazole
• Synonyms: (2',3'-dimethoxybiphenyl-4-yl)(1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.024797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0016365
• LogD (pH = 7.4): 3.0222816
• Log P: 3.0235565
• Molar Refractivity: 87.1281 cm^3
• Polarizability: 34.79396 Å^3
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.28
• LOG S: -3.4
• Polar Surface Area: 64.21 Å^2
• Rotatable Bonds: 5