N-(butan-2-yl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 194235
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NC(CC)C
• Canonical SMILES: CCC(NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3)C
• InChI: InChI=1S/C16H18N2O3/c1-3-9(2)17-15(20)12-14(19)11-6-4-5-10-7-8-18(13(10)11)16(12)21/h4-6,9,19H,3,7-8H2,1-2H3,(H,17,20)
• InChIKey: CNEROCIJVBUEDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250145
• PubChem CID: 54682417

CALCULATED PROPERTIES

• Acid pKa: 6.367492
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9922524
• LogD (pH = 7.4): -0.016746132
• Log P: 1.047432
• Molar Refractivity: 80.0816 cm^3
• Polarizability: 30.139524 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