2-[5-(3-chloro-2,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylacetamide

• ChemBase ID: 462068
• Molecular Formular: C18H14ClF2N3O
• Molecular Mass: 361.7730664
• Monoisotopic Mass: 361.0793462
• SMILES: c1(n(cnc1c1ccccc1)CC(=O)NC)c1c(c(c(cc1)F)Cl)F
• Canonical SMILES: CNC(=O)Cn1cnc(c1c1ccc(c(c1F)Cl)F)c1ccccc1
• InChI: InChI=1S/C18H14ClF2N3O/c1-22-14(25)9-24-10-23-17(11-5-3-2-4-6-11)18(24)12-7-8-13(20)15(19)16(12)21/h2-8,10H,9H2,1H3,(H,22,25)
• InChIKey: AKUVYVCUTFVFON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(3-chloro-2,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylacetamide
• IUPAC Traditional name: 2-[5-(3-chloro-2,4-difluorophenyl)-4-phenylimidazol-1-yl]-N-methylacetamide
• Synonyms: 2-[5-(3-chloro-2,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]-N-methylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.667917
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3387377
• LogD (pH = 7.4): 3.4610546
• Log P: 3.4629192
• Molar Refractivity: 91.7285 cm^3
• Polarizability: 36.997692 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.15
• LOG S: -6.24
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4