2-(2,3-difluoro-4-methoxyphenyl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 689705
• Molecular Formular: C14H13F2N3O2
• Molecular Mass: 293.2687264
• Monoisotopic Mass: 293.09758311
• SMILES: c12nc(c3c(c(c(cc3)OC)F)F)[nH]c1CCCNC2=O
• Canonical SMILES: COc1ccc(c(c1F)F)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H13F2N3O2/c1-21-9-5-4-7(10(15)11(9)16)13-18-8-3-2-6-17-14(20)12(8)19-13/h4-5H,2-3,6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: VJDHZJPRKOFDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.398127
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7150831
• LogD (pH = 7.4): 1.6797398
• Log P: 1.7159961
• Molar Refractivity: 82.5556 cm^3
• Polarizability: 27.026752 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.01
• LOG S: -3.97
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2