7-(4-fluorophenyl)-2-(5-methyl-1,3,4-oxadiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 590210
• Molecular Formular: C16H14FN5O2
• Molecular Mass: 327.3130632
• Monoisotopic Mass: 327.11315293
• SMILES: c12nc(c3nnc(o3)C)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1nnc(o1)C
• InChI: InChI=1S/C16H14FN5O2/c1-8-21-22-16(24-8)14-19-12-6-10(7-18-15(23)13(12)20-14)9-2-4-11(17)5-3-9/h2-5,10H,6-7H2,1H3,(H,18,23)(H,19,20)
• InChIKey: LSFVWDZXVXYIMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.446646
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6712237
• LogD (pH = 7.4): 0.034924537
• Log P: 0.71179163
• Molar Refractivity: 105.7743 cm^3
• Polarizability: 30.587496 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.59
• LOG S: -3.22
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2