N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

• ChemBase ID: 193480
• Molecular Formular: C19H23NO4
• Molecular Mass: 329.39022
• Monoisotopic Mass: 329.16270822
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C19H23NO4/c1-17(2)18(3)6-7-19(17,11-15(18)21)16(22)20-12-4-5-13-14(10-12)24-9-8-23-13/h4-5,10H,6-9,11H2,1-3H3,(H,20,22)
• InChIKey: WDVILNUXXDLABJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
• IUPAC Traditional name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide

Database IDs

• PubChem SID: 164249390
• PubChem CID: 2928645

CALCULATED PROPERTIES

• Acid pKa: 13.926397
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9921598
• LogD (pH = 7.4): 2.9921596
• Log P: 2.9921598
• Molar Refractivity: 89.919 cm^3
• Polarizability: 34.72161 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds