3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

• ChemBase ID: 578984
• Molecular Formular: C20H20FN3O
• Molecular Mass: 337.3907032
• Monoisotopic Mass: 337.1590405
• SMILES: C(c1c(F)cccc1)(CC(=O)NCCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: O=C(CC(c1ccccc1F)c1ccccc1)NCCc1c[nH]cn1
• InChI: InChI=1S/C20H20FN3O/c21-19-9-5-4-8-17(19)18(15-6-2-1-3-7-15)12-20(25)23-11-10-16-13-22-14-24-16/h1-9,13-14,18H,10-12H2,(H,22,24)(H,23,25)
• InChIKey: JADDIALXTREYKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• IUPAC Traditional name: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide
• Synonyms: 3-(2-fluorophenyl)-N-[2-(1H-imidazol-4-yl)ethyl]-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.096749
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1712089
• LogD (pH = 7.4): 2.908282
• Log P: 2.960309
• Molar Refractivity: 95.2901 cm^3
• Polarizability: 36.39169 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.3
• LOG S: -4.96
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7