N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 218404
• Molecular Formular: C24H24N2O4
• Molecular Mass: 404.45836
• Monoisotopic Mass: 404.17360726
• SMILES: [C@H]12[C@]3(O[C@@H]([C@H]1C(=O)Nc1ccc(cc1)OC)C=C3)CN(C2=O)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)NC(=O)[C@@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)CCc1ccccc1)O2
• InChI: InChI=1S/C24H24N2O4/c1-29-18-9-7-17(8-10-18)25-22(27)20-19-11-13-24(30-19)15-26(23(28)21(20)24)14-12-16-5-3-2-4-6-16/h2-11,13,19-21H,12,14-15H2,1H3,(H,25,27)/t19-,20-,21+,24-/m1/s1
• InChIKey: IGFUJEZUANXSMD-IUBSTNSRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-4-oxo-3-(2-phenylethyl)-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164274314
• PubChem CID: 71753302

CALCULATED PROPERTIES

• Acid pKa: 13.715433
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.445294
• LogD (pH = 7.4): 2.4452937
• Log P: 2.445294
• Molar Refractivity: 114.0596 cm^3
• Polarizability: 43.369637 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds