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

• ChemBase ID: 332753
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c12nc([nH]c1CCCNC2=O)CCc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CCc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C17H21N3O2/c1-2-22-14-8-4-3-6-12(14)9-10-15-19-13-7-5-11-18-17(21)16(13)20-15/h3-4,6,8H,2,5,7,9-11H2,1H3,(H,18,21)(H,19,20)
• InChIKey: WZHSUMIKEFYURD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.957499
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1523383
• LogD (pH = 7.4): 2.163393
• Log P: 2.1646032
• Molar Refractivity: 85.5334 cm^3
• Polarizability: 32.263577 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.43
• LOG S: -3.46
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 5