butyl 4-{9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-amido}benzoate

• ChemBase ID: 190672
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)Nc1ccc(C(=O)OCCCC)cc1
• Canonical SMILES: CCCCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CC3
• InChI: InChI=1S/C23H22N2O5/c1-2-3-13-30-23(29)15-7-9-16(10-8-15)24-21(27)18-20(26)17-6-4-5-14-11-12-25(19(14)17)22(18)28/h4-10,26H,2-3,11-13H2,1H3,(H,24,27)
• InChIKey: HDFRJBVUJBODIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164246582
• PubChem CID: 54677654

CALCULATED PROPERTIES

• Acid pKa: 5.5681686
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.828738
• LogD (pH = 7.4): 1.2998949
• Log P: 3.096471
• Molar Refractivity: 113.8475 cm^3
• Polarizability: 42.307762 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