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

• ChemBase ID: 188957
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C17H20N2O3/c1-2-3-9-18-16(21)13-15(20)12-8-4-6-11-7-5-10-19(14(11)12)17(13)22/h4,6,8,20H,2-3,5,7,9-10H2,1H3,(H,18,21)
• InChIKey: GPRBCSAPOLEMES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-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-butyl-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: 164244867
• PubChem CID: 54677774

CALCULATED PROPERTIES

• Acid pKa: 6.423851
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4711698
• LogD (pH = 7.4): 0.5062687
• Log P: 1.5199943
• Molar Refractivity: 84.8648 cm^3
• Polarizability: 31.977322 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