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

• ChemBase ID: 353170
• Molecular Formular: C16H17F2N3O2
• Molecular Mass: 321.3218864
• Monoisotopic Mass: 321.12888324
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(OC(F)F)ccc1
• Canonical SMILES: FC(Oc1cccc(c1)c1nc2c([nH]1)CC(CNC2=O)(C)C)F
• InChI: InChI=1S/C16H17F2N3O2/c1-16(2)7-11-12(14(22)19-8-16)21-13(20-11)9-4-3-5-10(6-9)23-15(17)18/h3-6,15H,7-8H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: JOIGEAYDOQLYID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.823394
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0991843
• LogD (pH = 7.4): 3.0862339
• Log P: 3.1003242
• Molar Refractivity: 91.0014 cm^3
• Polarizability: 30.731407 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.37
• LOG S: -4.42
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2