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

• ChemBase ID: 188966
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCC
• Canonical SMILES: CCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C16H18N2O3/c1-2-8-17-15(20)12-14(19)11-7-3-5-10-6-4-9-18(13(10)11)16(12)21/h3,5,7,19H,2,4,6,8-9H2,1H3,(H,17,20)
• InChIKey: FIIVHHIQKMMUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244876
• PubChem CID: 54686430

CALCULATED PROPERTIES

• Acid pKa: 6.3737035
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0209862
• LogD (pH = 7.4): 0.016834768
• Log P: 1.0754256
• Molar Refractivity: 80.2638 cm^3
• Polarizability: 30.1397 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds