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

• ChemBase ID: 325260
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(cc1)CO
• Canonical SMILES: OCc1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O2/c1-16(2)7-12-13(15(21)17-9-16)19-14(18-12)11-5-3-10(8-20)4-6-11/h3-6,20H,7-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: GMYOKOYEWRZOEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.883143
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5626459
• LogD (pH = 7.4): 1.5515727
• Log P: 1.5638875
• Molar Refractivity: 91.3452 cm^3
• Polarizability: 31.179604 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.87
• LOG S: -2.88
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 2