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

• ChemBase ID: 550994
• Molecular Formular: C19H14FN5O3
• Molecular Mass: 379.3445632
• Monoisotopic Mass: 379.10806755
• SMILES: c12nc(c3nc(on3)c3occc3)[nH]c1CC(CNC2=O)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C1CNC(=O)c2c(C1)[nH]c(n2)c1noc(n1)c1ccco1
• InChI: InChI=1S/C19H14FN5O3/c20-12-5-3-10(4-6-12)11-8-13-15(18(26)21-9-11)23-16(22-13)17-24-19(28-25-17)14-2-1-7-27-14/h1-7,11H,8-9H2,(H,21,26)(H,22,23)
• InChIKey: VSBRDSOOBANOIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.641198
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7356582
• LogD (pH = 7.4): 2.190396
• Log P: 2.7615826
• Molar Refractivity: 128.8261 cm^3
• Polarizability: 35.966686 Å^3
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.75
• LOG S: -4.78
• Polar Surface Area: 109.84 Å^2
• Rotatable Bonds: 3