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

• ChemBase ID: 341442
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: c12c([nH]c(n1)Cc1ccc(cc1)OCC)CC(CNC2=O)(C)C
• Canonical SMILES: CCOc1ccc(cc1)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C18H23N3O2/c1-4-23-13-7-5-12(6-8-13)9-15-20-14-10-18(2,3)11-19-17(22)16(14)21-15/h5-8H,4,9-11H2,1-3H3,(H,19,22)(H,20,21)
• InChIKey: JUEBJMSWTVTUMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.639758
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4568746
• LogD (pH = 7.4): 2.4607441
• Log P: 2.4630082
• Molar Refractivity: 89.8021 cm^3
• Polarizability: 34.1753 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.32
• LOG S: -4.32
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4