2-(4-fluorophenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 739587
• Molecular Formular: C13H12FN3O
• Molecular Mass: 245.2522832
• Monoisotopic Mass: 245.09644024
• SMILES: c12nc([nH]c1CCCNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H12FN3O/c14-9-5-3-8(4-6-9)12-16-10-2-1-7-15-13(18)11(10)17-12/h3-6H,1-2,7H2,(H,15,18)(H,16,17)
• InChIKey: VJQTUPADDQUWDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(4-fluorophenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.929303
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7296412
• LogD (pH = 7.4): 1.7198697
• Log P: 1.7309655
• Molar Refractivity: 75.876 cm^3
• Polarizability: 24.718834 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.02
• LOG S: -2.72
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1