(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one

• ChemBase ID: 230130
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: N12C(=O)/C(=C/c3cc(c(cc3)O)OC)/N=C1CCCCC2
• Canonical SMILES: COc1cc(ccc1O)/C=C/1\N=C2N(C1=O)CCCCC2
• InChI: InChI=1S/C16H18N2O3/c1-21-14-10-11(6-7-13(14)19)9-12-16(20)18-8-4-2-3-5-15(18)17-12/h6-7,9-10,19H,2-5,8H2,1H3/b12-9-
• InChIKey: UVFSUSSIXDOCCM-XFXZXTDPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-2H,3H,5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
• IUPAC Traditional name: (2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]-5H,6H,7H,8H,9H-imidazo[1,2-a]azepin-3-one
• Synonyms: 2-(4-Hydroxy-3-methoxy-benzylidene)-2,5,6,7,8,9-hexahydro-imidazo[1,2-a]azepin-3-one

Database IDs

• MDL Number: MFCD03459885
• PubChem SID: 164286040
• PubChem CID: 2310797

CALCULATED PROPERTIES

• Acid pKa: 9.701161
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9022623
• LogD (pH = 7.4): 1.900139
• Log P: 1.9022896
• Molar Refractivity: 80.546 cm^3
• Polarizability: 30.338526 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.844

Product Information

• Purity: 95%