2-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase ID: 774370
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(ccc1O)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H19N3O3/c1-16(2)7-10-13(15(21)17-8-16)19-14(18-10)9-4-5-11(20)12(6-9)22-3/h4-6,20H,7-8H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: YWYNXCYGPQYSGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC Traditional name: 2-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• Synonyms: 2-(4-hydroxy-3-methoxyphenyl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.82259
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8686967
• LogD (pH = 7.4): 1.8555164
• Log P: 1.8700006
• Molar Refractivity: 92.9734 cm^3
• Polarizability: 31.85779 Å^3
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.25
• LOG S: -3.32
• Polar Surface Area: 87.24 Å^2
• Rotatable Bonds: 2