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

• ChemBase ID: 347494
• Molecular Formular: C14H14FN3O
• Molecular Mass: 259.2788632
• Monoisotopic Mass: 259.1120903
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H14FN3O/c15-10-5-3-9(4-6-10)8-12-17-11-2-1-7-16-14(19)13(11)18-12/h3-6H,1-2,7-8H2,(H,16,19)(H,17,18)
• InChIKey: KZRHWXBCPNYCKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.648338
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6574265
• LogD (pH = 7.4): 1.6613778
• Log P: 1.6635998
• Molar Refractivity: 69.937 cm^3
• Polarizability: 25.828594 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.98
• LOG S: -2.78
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2