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

• ChemBase ID: 188676
• Molecular Formular: C23H22N2O5
• Molecular Mass: 406.43118
• Monoisotopic Mass: 406.15287181
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)Nc1ccc(C(=O)OCCC)cc1
• Canonical SMILES: CCCOC(=O)c1ccc(cc1)NC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3
• InChI: InChI=1S/C23H22N2O5/c1-2-13-30-23(29)15-8-10-16(11-9-15)24-21(27)18-20(26)17-7-3-5-14-6-4-12-25(19(14)17)22(18)28/h3,5,7-11,26H,2,4,6,12-13H2,1H3,(H,24,27)
• InChIKey: RDNFLBBBUYNDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propyl 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: propyl 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: 164244586
• PubChem CID: 54676175

CALCULATED PROPERTIES

• Acid pKa: 5.62943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8558283
• LogD (pH = 7.4): 1.3549501
• Log P: 3.096471
• Molar Refractivity: 113.8475 cm^3
• Polarizability: 42.307934 Å^3
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds