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

• ChemBase ID: 188921
• Molecular Formular: C18H16N2O4
• Molecular Mass: 324.33064
• Monoisotopic Mass: 324.111007
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CCC3)NCc1ccco1
• InChI: InChI=1S/C18H16N2O4/c21-16-13-7-1-4-11-5-2-8-20(15(11)13)18(23)14(16)17(22)19-10-12-6-3-9-24-12/h1,3-4,6-7,9,21H,2,5,8,10H2,(H,19,22)
• InChIKey: XDCAKOZUCQKAIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-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-(furan-2-ylmethyl)-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: 164244831
• PubChem CID: 54683810

CALCULATED PROPERTIES

• Acid pKa: 5.939138
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.84629333
• LogD (pH = 7.4): -0.4766288
• Log P: 0.980815
• Molar Refractivity: 87.9947 cm^3
• Polarizability: 32.93489 Å^3
• Polar Surface Area: 82.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds