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

• ChemBase ID: 193363
• Molecular Formular: C19H23NO3
• Molecular Mass: 313.39082
• Monoisotopic Mass: 313.1677936
• SMILES: C12(C(C(C(=O)C1)(CC2)C)(C)C)C(=O)Nc1ccc(C(=O)C)cc1
• Canonical SMILES: O=C(C12CCC(C2(C)C)(C(=O)C1)C)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C19H23NO3/c1-12(21)13-5-7-14(8-6-13)20-16(23)19-10-9-18(4,15(22)11-19)17(19,2)3/h5-8H,9-11H2,1-4H3,(H,20,23)
• InChIKey: YYZRXYBGIXILTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249273
• PubChem CID: 2921698

CALCULATED PROPERTIES

• Acid pKa: 13.317377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0366747
• LogD (pH = 7.4): 3.0366743
• Log P: 3.0366747
• Molar Refractivity: 89.3644 cm^3
• Polarizability: 34.131916 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds