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

• ChemBase ID: 657686
• Molecular Formular: C17H20FN3O
• Molecular Mass: 301.3586032
• Monoisotopic Mass: 301.1590405
• SMILES: c12c([nH]c(n1)CCc1ccc(F)cc1)CC(CNC2=O)(C)C
• Canonical SMILES: Fc1ccc(cc1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H20FN3O/c1-17(2)9-13-15(16(22)19-10-17)21-14(20-13)8-5-11-3-6-12(18)7-4-11/h3-4,6-7H,5,8-10H2,1-2H3,(H,19,22)(H,20,21)
• InChIKey: UJRVLLHXHSAGPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.951853
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.8388486
• LogD (pH = 7.4): 2.8499177
• Log P: 2.8511422
• Molar Refractivity: 83.4077 cm^3
• Polarizability: 31.256615 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.17
• LOG S: -4.1
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3