N-(2-carbamoylphenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-carboxamide

• ChemBase ID: 189306
• Molecular Formular: C20H17N3O4
• Molecular Mass: 363.36668
• Monoisotopic Mass: 363.12190604
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: NC(=O)c1ccccc1NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C20H17N3O4/c21-18(25)12-7-1-2-9-14(12)22-19(26)15-17(24)13-8-3-5-11-6-4-10-23(16(11)13)20(15)27/h1-3,5,7-9,24H,4,6,10H2,(H2,21,25)(H,22,26)
• InChIKey: AVAWRMAJQXEGTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-carbamoylphenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC Traditional name: N-(2-carbamoylphenyl)-4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

Database IDs

• PubChem SID: 164245216
• PubChem CID: 54682317

CALCULATED PROPERTIES

• Acid pKa: 5.7846417
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.533014
• LogD (pH = 7.4): 0.114278354
• Log P: 1.714304
• Molar Refractivity: 101.628 cm^3
• Polarizability: 37.04971 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds