9-hydroxy-N-[(4-methoxyphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 191215
• Molecular Formular: C20H18N2O4
• Molecular Mass: 350.36792
• Monoisotopic Mass: 350.12665707
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C20H18N2O4/c1-26-14-7-5-12(6-8-14)11-21-19(24)16-18(23)15-4-2-3-13-9-10-22(17(13)15)20(16)25/h2-8,23H,9-11H2,1H3,(H,21,24)
• InChIKey: WRDZLSXXUBKXCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-hydroxy-N-[(4-methoxyphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: 9-hydroxy-N-[(4-methoxyphenyl)methyl]-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164247125
• PubChem CID: 54676453

CALCULATED PROPERTIES

• Acid pKa: 6.1012406
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2214117
• LogD (pH = 7.4): 0.010879117
• Log P: 1.3183284
• Molar Refractivity: 97.466 cm^3
• Polarizability: 36.722336 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds