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

• ChemBase ID: 728937
• Molecular Formular: C15H15F2N3O
• Molecular Mass: 291.2959064
• Monoisotopic Mass: 291.11831856
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H15F2N3O/c1-15(2)6-11-12(14(21)18-7-15)20-13(19-11)9-4-3-8(16)5-10(9)17/h3-5H,6-7H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: NXZHRKVDNNUVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.428305
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.6157339
• LogD (pH = 7.4): 2.5826988
• Log P: 2.616641
• Molar Refractivity: 84.9621 cm^3
• Polarizability: 28.12008 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: 3.21
• LOG S: -4.63
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1