2-(3,5-difluorophenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 349876
• Molecular Formular: C13H11F2N3O
• Molecular Mass: 263.2427464
• Monoisotopic Mass: 263.08701843
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C13H11F2N3O/c14-8-4-7(5-9(15)6-8)12-17-10-2-1-3-16-13(19)11(10)18-12/h4-6H,1-3H2,(H,16,19)(H,17,18)
• InChIKey: GRCYELPALLYKJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-difluorophenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(3,5-difluorophenyl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(3,5-difluorophenyl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.736214
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8726232
• LogD (pH = 7.4): 1.8565273
• Log P: 1.8736675
• Molar Refractivity: 76.0924 cm^3
• Polarizability: 24.469374 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: 2.17
• LOG S: -3.69
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1