1-(furan-3-ylmethyl)-5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazole

• ChemBase ID: 696395
• Molecular Formular: C21H18N2O3S
• Molecular Mass: 378.44422
• Monoisotopic Mass: 378.10381345
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(S(=O)(=O)C)cc1)Cc1cocc1
• Canonical SMILES: CS(=O)(=O)c1ccc(cc1)c1n(cnc1c1ccccc1)Cc1cocc1
• InChI: InChI=1S/C21H18N2O3S/c1-27(24,25)19-9-7-18(8-10-19)21-20(17-5-3-2-4-6-17)22-15-23(21)13-16-11-12-26-14-16/h2-12,14-15H,13H2,1H3
• InChIKey: BUYYBBPCUIXXKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-3-ylmethyl)-5-(4-methanesulfonylphenyl)-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-(furan-3-ylmethyl)-5-(4-methanesulfonylphenyl)-4-phenylimidazole
• Synonyms: 1-(3-furylmethyl)-5-[4-(methylsulfonyl)phenyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.690945
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1759183
• LogD (pH = 7.4): 3.3802314
• Log P: 3.3837812
• Molar Refractivity: 104.817 cm^3
• Polarizability: 43.257683 Å^3
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.99
• LOG S: -4.51
• Polar Surface Area: 65.1 Å^2
• Rotatable Bonds: 5