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

• ChemBase ID: 569891
• Molecular Formular: C14H13N3O3
• Molecular Mass: 271.27132
• Monoisotopic Mass: 271.09569129
• SMILES: c12nc([nH]c1CCCNC2=O)c1cc2c(OCO2)cc1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H13N3O3/c18-14-12-9(2-1-5-15-14)16-13(17-12)8-3-4-10-11(6-8)20-7-19-10/h3-4,6H,1-2,5,7H2,(H,15,18)(H,16,17)
• InChIKey: WAARDXFAMXBCAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.897509
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2102447
• LogD (pH = 7.4): 1.1995753
• Log P: 1.2114971
• Molar Refractivity: 81.4265 cm^3
• Polarizability: 27.532782 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.51
• LOG S: -3.45
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 1