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

• ChemBase ID: 192876
• Molecular Formular: C16H21NO3
• Molecular Mass: 275.34284
• Monoisotopic Mass: 275.15214354
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)NCc1occc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)NCc1ccco1
• InChI: InChI=1S/C16H21NO3/c1-14(2)15(3)6-7-16(14,9-12(15)18)13(19)17-10-11-5-4-8-20-11/h4-5,8H,6-7,9-10H2,1-3H3,(H,17,19)
• InChIKey: FEEAUPDOCGSJEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248786
• PubChem CID: 2927544

CALCULATED PROPERTIES

• Acid pKa: 13.526514
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2461774
• LogD (pH = 7.4): 2.2461782
• Log P: 2.2461786
• Molar Refractivity: 74.4067 cm^3
• Polarizability: 29.12748 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds