3-(2-ethyl-1H-imidazol-1-yl)-N-[(2-fluorophenyl)methyl]propanamide

• ChemBase ID: 509968
• Molecular Formular: C15H18FN3O
• Molecular Mass: 275.3213232
• Monoisotopic Mass: 275.14339043
• SMILES: n1(c(ncc1)CC)CCC(=O)NCc1c(F)cccc1
• Canonical SMILES: CCc1nccn1CCC(=O)NCc1ccccc1F
• InChI: InChI=1S/C15H18FN3O/c1-2-14-17-8-10-19(14)9-7-15(20)18-11-12-5-3-4-6-13(12)16/h3-6,8,10H,2,7,9,11H2,1H3,(H,18,20)
• InChIKey: HCFOHLDKEIIOFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethyl-1H-imidazol-1-yl)-N-[(2-fluorophenyl)methyl]propanamide
• IUPAC Traditional name: 3-(2-ethylimidazol-1-yl)-N-[(2-fluorophenyl)methyl]propanamide
• Synonyms: 3-(2-ethyl-1H-imidazol-1-yl)-N-(2-fluorobenzyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.75257
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.90700185
• LogD (pH = 7.4): 1.7040167
• Log P: 1.900957
• Molar Refractivity: 75.309 cm^3
• Polarizability: 28.581823 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.95
• LOG S: -3.55
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 5