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

• ChemBase ID: 669128
• Molecular Formular: C14H14FN3O2
• Molecular Mass: 275.2782632
• Monoisotopic Mass: 275.10700492
• SMILES: c12nc([nH]c1CCCNC2=O)COc1c(F)cccc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)COc1ccccc1F
• InChI: InChI=1S/C14H14FN3O2/c15-9-4-1-2-6-11(9)20-8-12-17-10-5-3-7-16-14(19)13(10)18-12/h1-2,4,6H,3,5,7-8H2,(H,16,19)(H,17,18)
• InChIKey: KSZSRNBMTIOVCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.492205
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3453583
• LogD (pH = 7.4): 1.3166671
• Log P: 1.3461635
• Molar Refractivity: 71.1772 cm^3
• Polarizability: 26.622686 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: 1.54
• LOG S: -2.52
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 3