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

• ChemBase ID: 551585
• Molecular Formular: C12H13N5O2
• Molecular Mass: 259.26392
• Monoisotopic Mass: 259.10692468
• SMILES: c12nc(c3nc(on3)C3CC3)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1noc(n1)C1CC1
• InChI: InChI=1S/C12H13N5O2/c18-11-8-7(2-1-5-13-11)14-9(15-8)10-16-12(19-17-10)6-3-4-6/h6H,1-5H2,(H,13,18)(H,14,15)
• InChIKey: COQNVQVSRRUBCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.075693
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.80646926
• LogD (pH = 7.4): 0.1476233
• Log P: 0.8928255
• Molar Refractivity: 88.3905 cm^3
• Polarizability: 24.351954 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: 0.28
• LOG S: -2.52
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 2