N-(furan-2-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,9-tetraene-10-carboxamide

• ChemBase ID: 191093
• Molecular Formular: C17H14N2O4
• Molecular Mass: 310.30406
• Monoisotopic Mass: 310.09535694
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CC2)C(=O)NCc1occc1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CC3)NCc1ccco1
• InChI: InChI=1S/C17H14N2O4/c20-15-12-5-1-3-10-6-7-19(14(10)12)17(22)13(15)16(21)18-9-11-4-2-8-23-11/h1-5,8,20H,6-7,9H2,(H,18,21)
• InChIKey: VFVOXUUTAYZVJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-9-hydroxy-11-oxo-1-azatricyclo[6.3.1.0^4,^1^2]dodeca-4(12),5,7,9-tetraene-10-carboxamide

Database IDs

• PubChem SID: 164247003
• PubChem CID: 54676973

CALCULATED PROPERTIES

• Acid pKa: 5.870944
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38250056
• LogD (pH = 7.4): -0.9842564
• Log P: 0.5362463
• Molar Refractivity: 83.3937 cm^3
• Polarizability: 31.101343 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