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

• ChemBase ID: 189020
• Molecular Formular: C18H22N2O3
• Molecular Mass: 314.37888
• Monoisotopic Mass: 314.16304257
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)c1c(O)c2cccc3c2n(c1=O)CCC3)C
• InChI: InChI=1S/C18H22N2O3/c1-11(2)8-9-19-17(22)14-16(21)13-7-3-5-12-6-4-10-20(15(12)13)18(14)23/h3,5,7,11,21H,4,6,8-10H2,1-2H3,(H,19,22)
• InChIKey: YCUVQCLVSZUQPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-N-(3-methylbutyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide
• IUPAC Traditional name: 4-hydroxy-N-(3-methylbutyl)-2-oxo-1-azatricyclo[7.3.1.0^5,^1^3]trideca-3,5,7,9(13)-tetraene-3-carboxamide

Database IDs

• PubChem SID: 164244930
• PubChem CID: 54676929

CALCULATED PROPERTIES

• Acid pKa: 6.469557
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.762826
• LogD (pH = 7.4): 0.8338129
• Log P: 1.8070134
• Molar Refractivity: 89.4134 cm^3
• Polarizability: 33.81584 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