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

• ChemBase ID: 444982
• Molecular Formular: C16H18FN3O3S
• Molecular Mass: 351.3958232
• Monoisotopic Mass: 351.10529067
• SMILES: c12c([nH]c(n1)CS(=O)(=O)CC)CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: CCS(=O)(=O)Cc1nc2c([nH]1)CC(CNC2=O)c1ccc(cc1)F
• InChI: InChI=1S/C16H18FN3O3S/c1-2-24(22,23)9-14-19-13-7-11(8-18-16(21)15(13)20-14)10-3-5-12(17)6-4-10/h3-6,11H,2,7-9H2,1H3,(H,18,21)(H,19,20)
• InChIKey: BEJCXOIHGOYNQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.347349
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.689999
• LogD (pH = 7.4): 0.6534341
• Log P: 0.6939589
• Molar Refractivity: 88.1722 cm^3
• Polarizability: 33.76431 Å^3
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.13
• LOG S: -3.18
• Polar Surface Area: 91.92 Å^2
• Rotatable Bonds: 4