N-{2-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase ID: 557464
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(c(ncn1CCNC(=O)C)c1ccccc1)c1c(cccc1C)C
• Canonical SMILES: CC(=O)NCCn1cnc(c1c1c(C)cccc1C)c1ccccc1
• InChI: InChI=1S/C21H23N3O/c1-15-8-7-9-16(2)19(15)21-20(18-10-5-4-6-11-18)23-14-24(21)13-12-22-17(3)25/h4-11,14H,12-13H2,1-3H3,(H,22,25)
• InChIKey: KSIORZYVAFPGNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC Traditional name: N-{2-[5-(2,6-dimethylphenyl)-4-phenylimidazol-1-yl]ethyl}acetamide
• Synonyms: N-{2-[5-(2,6-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.482319
• LogD (pH = 7.4): 3.723013
• Log P: 3.7274597
• Molar Refractivity: 101.1634 cm^3
• Polarizability: 41.257244 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.08
• LOG S: -4.26
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5