(1R,9R)-9-methyl-N-(4-methylphenyl)-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide

• ChemBase ID: 193452
• Molecular Formular: C23H24N2O3
• Molecular Mass: 376.44826
• Monoisotopic Mass: 376.17869264
• SMILES: [C@]12(N(C(=O)C([C@@H](C2)c2c(O1)cccc2)C(=O)Nc1ccc(cc1)C)CC=C)C
• Canonical SMILES: C=CCN1C(=O)C(C(=O)Nc2ccc(cc2)C)[C@H]2C[C@@]1(C)Oc1c2cccc1
• InChI: InChI=1S/C23H24N2O3/c1-4-13-25-22(27)20(21(26)24-16-11-9-15(2)10-12-16)18-14-23(25,3)28-19-8-6-5-7-17(18)19/h4-12,18,20H,1,13-14H2,2-3H3,(H,24,26)/t18?,20?,23-/m1/s1
• InChIKey: ITYCOBHEGFQMOE-KXNZUKPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9R)-9-methyl-N-(4-methylphenyl)-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide
• IUPAC Traditional name: (1R,9R)-9-methyl-N-(4-methylphenyl)-11-oxo-10-(prop-2-en-1-yl)-8-oxa-10-azatricyclo[7.3.1.0^2,^7]trideca-2,4,6-triene-12-carboxamide

Database IDs

• PubChem SID: 164249362
• PubChem CID: 16398101

CALCULATED PROPERTIES

• Acid pKa: 12.921475
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9391537
• LogD (pH = 7.4): 3.9391522
• Log P: 3.9391537
• Molar Refractivity: 109.5361 cm^3
• Polarizability: 41.48104 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds