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

• ChemBase ID: 193333
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C12(OC(=O)C(C1(C)C)(CC2)C)C(=O)Nc1c2c(ccc1)cccc2
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)O1)C)Nc1cccc2c1cccc2
• InChI: InChI=1S/C20H21NO3/c1-18(2)19(3)11-12-20(18,24-17(19)23)16(22)21-15-10-6-8-13-7-4-5-9-14(13)15/h4-10H,11-12H2,1-3H3,(H,21,22)
• InChIKey: LDXKDZPUJVLPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249243
• PubChem CID: 3151892

CALCULATED PROPERTIES

• Acid pKa: 12.186611
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1522374
• LogD (pH = 7.4): 4.1522307
• Log P: 4.1522374
• Molar Refractivity: 91.6448 cm^3
• Polarizability: 36.757706 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds