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

• ChemBase ID: 188860
• Molecular Formular: C19H24N2O3
• Molecular Mass: 328.40546
• Monoisotopic Mass: 328.17869264
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCCCC
• Canonical SMILES: CCCCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C19H24N2O3/c1-2-3-4-5-11-20-18(23)15-17(22)14-10-6-8-13-9-7-12-21(16(13)14)19(15)24/h6,8,10,22H,2-5,7,9,11-12H2,1H3,(H,20,23)
• InChIKey: NNJFYVRULQCYBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-hexyl-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-hexyl-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: 164244770
• PubChem CID: 54679660

CALCULATED PROPERTIES

• Acid pKa: 6.392974
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3569183
• LogD (pH = 7.4): 1.3678279
• Log P: 2.4091315
• Molar Refractivity: 94.0668 cm^3
• Polarizability: 35.655136 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds