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

• ChemBase ID: 189095
• Molecular Formular: C18H20N2O4
• Molecular Mass: 328.3624
• Monoisotopic Mass: 328.14230713
• SMILES: c1(c(=O)n2c3c(c1O)cccc3CCC2)C(=O)NCC1OCCC1
• Canonical SMILES: O=C(c1c(O)c2cccc3c2n(c1=O)CCC3)NCC1CCCO1
• InChI: InChI=1S/C18H20N2O4/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/h1,4,7,12,21H,2-3,5-6,8-10H2,(H,19,22)
• InChIKey: XIHPNFJANOLIRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245005
• PubChem CID: 54683756

CALCULATED PROPERTIES

• Acid pKa: 6.308084
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5519823
• LogD (pH = 7.4): -0.5031585
• Log P: 0.6146842
• Molar Refractivity: 89.2459 cm^3
• Polarizability: 33.806908 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds