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

• ChemBase ID: 748677
• Molecular Formular: C17H16FN5O2
• Molecular Mass: 341.3396432
• Monoisotopic Mass: 341.128803
• SMILES: c12nc(c3nc(no3)c3c(F)cccc3)[nH]c1CC(CNC2=O)(C)C
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)c1onc(n1)c1ccccc1F)(C)C
• InChI: InChI=1S/C17H16FN5O2/c1-17(2)7-11-12(15(24)19-8-17)21-14(20-11)16-22-13(23-25-16)9-5-3-4-6-10(9)18/h3-6H,7-8H2,1-2H3,(H,19,24)(H,20,21)
• InChIKey: VLDKGUDDARCELY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.650957
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.792129
• LogD (pH = 7.4): 2.17605
• Log P: 2.9829924
• Molar Refractivity: 120.7383 cm^3
• Polarizability: 33.214928 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.84
• LOG S: -4.39
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2