1-methyl-2-[3-(2-methylphenyl)benzoyl]-1H-imidazole

• ChemBase ID: 735801
• Molecular Formular: C18H16N2O
• Molecular Mass: 276.33244
• Monoisotopic Mass: 276.12626314
• SMILES: c1(C(=O)c2cc(c3c(C)cccc3)ccc2)n(ccn1)C
• Canonical SMILES: Cc1ccccc1c1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C18H16N2O/c1-13-6-3-4-9-16(13)14-7-5-8-15(12-14)17(21)18-19-10-11-20(18)2/h3-12H,1-2H3
• InChIKey: IDSPJYZTYMQXLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-2-[3-(2-methylphenyl)benzoyl]-1H-imidazole
• IUPAC Traditional name: 1-methyl-2-[3-(2-methylphenyl)benzoyl]imidazole
• Synonyms: (2'-methylbiphenyl-3-yl)(1-methyl-1H-imidazol-2-yl)methanone

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0601187
• LogD (pH = 7.4): 4.0757923
• Log P: 4.0759964
• Molar Refractivity: 84.1396 cm^3
• Polarizability: 33.342808 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.87
• LOG S: -4.52
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3