N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 192960
• Molecular Formular: C15H19NO4
• Molecular Mass: 277.31566
• Monoisotopic Mass: 277.13140809
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)NCc1ccco1
• InChI: InChI=1S/C15H19NO4/c1-13(2)14(3)6-7-15(13,20-12(14)18)11(17)16-9-10-5-4-8-19-10/h4-5,8H,6-7,9H2,1-3H3,(H,16,17)
• InChIKey: ZTXFPBDBGJWCJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164248870
• PubChem CID: 2921662

CALCULATED PROPERTIES

• Acid pKa: 12.553054
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9299121
• LogD (pH = 7.4): 1.9299093
• Log P: 1.9299121
• Molar Refractivity: 70.6397 cm^3
• Polarizability: 28.016779 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds