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

• ChemBase ID: 699766
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12nc([nH]c1CCCNC2=O)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Cc1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C16H19N3O2/c1-2-21-12-7-5-11(6-8-12)10-14-18-13-4-3-9-17-16(20)15(13)19-14/h5-8H,2-4,9-10H2,1H3,(H,17,20)(H,18,19)
• InChIKey: SQNKTWJDFQXSHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.29
• LOG S: -3.23
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 2

JChem

• Molar Refractivity: 80.9324 cm^3
• Polarizability: 30.496632 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 9.651575
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7138332
• LogD (pH = 7.4): 1.717828
• Log P: 1.7200346