butyl 4-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate

• ChemBase ID: 189071
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C24H24N2O5/c1-2-3-14-31-24(30)16-9-11-17(12-10-16)25-22(28)19-21(27)18-8-4-6-15-7-5-13-26(20(15)18)23(19)29/h4,6,8-12,27H,2-3,5,7,13-14H2,1H3,(H,25,28)
• InChIKey: PJNDYLLWJBSWLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl 4-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate
• IUPAC Traditional name: butyl 4-{4-hydroxy-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-amido}benzoate

Database IDs

• PubChem SID: 164244981
• PubChem CID: 54686433

CALCULATED PROPERTIES

• Acid pKa: 5.6294293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3003967
• LogD (pH = 7.4): 1.7995183
• Log P: 3.5410397
• Molar Refractivity: 118.4485 cm^3
• Polarizability: 44.145058 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds