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

• ChemBase ID: 467998
• Molecular Formular: C15H17N3O2
• Molecular Mass: 271.31438
• Monoisotopic Mass: 271.1320768
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C15H17N3O2/c1-15(2)7-11-12(14(20)16-8-15)18-13(17-11)9-3-5-10(19)6-4-9/h3-6,19H,7-8H2,1-2H3,(H,16,20)(H,17,18)
• InChIKey: MTHSRQWHWIIWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.867513
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.026241
• LogD (pH = 7.4): 2.0145519
• Log P: 2.0276718
• Molar Refractivity: 86.5102 cm^3
• Polarizability: 29.327665 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.43
• LOG S: -2.68
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1