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

• ChemBase ID: 561107
• Molecular Formular: C13H11F2N3O
• Molecular Mass: 263.2427464
• Monoisotopic Mass: 263.08701843
• SMILES: c12nc([nH]c1CCCNC2=O)c1c(F)cccc1F
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1c(F)cccc1F
• InChI: InChI=1S/C13H11F2N3O/c14-7-3-1-4-8(15)10(7)12-17-9-5-2-6-16-13(19)11(9)18-12/h1,3-4H,2,5-6H2,(H,16,19)(H,17,18)
• InChIKey: WRRLXHLMNZGZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8832574
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8719143
• LogD (pH = 7.4): 1.7673995
• Log P: 1.8736675
• Molar Refractivity: 76.0924 cm^3
• Polarizability: 24.47888 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.17
• LOG S: -3.69
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1