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

• ChemBase ID: 192327
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C16H18N2O3/c1-2-3-8-17-15(20)12-14(19)11-6-4-5-10-7-9-18(13(10)11)16(12)21/h4-6,19H,2-3,7-9H2,1H3,(H,17,20)
• InChIKey: LEYBRBHHXZQVQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248237
• PubChem CID: 54682396

CALCULATED PROPERTIES

• Acid pKa: 6.3704057
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0205967
• LogD (pH = 7.4): 0.013871368
• Log P: 1.0754256
• Molar Refractivity: 80.2638 cm^3
• Polarizability: 30.139524 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds