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

• ChemBase ID: 218718
• Molecular Formular: C25H26N2O3
• Molecular Mass: 402.48554
• Monoisotopic Mass: 402.1943427
• SMILES: [C@H]12C(=O)N(C[C@]31O[C@@H]([C@@H]2C(=O)N[C@@H](CCc1ccccc1)C)C=C3)c1ccccc1
• Canonical SMILES: C[C@@H](NC(=O)[C@H]1[C@H]2C=C[C@@]3([C@@H]1C(=O)N(C3)c1ccccc1)O2)CCc1ccccc1
• InChI: InChI=1S/C25H26N2O3/c1-17(12-13-18-8-4-2-5-9-18)26-23(28)21-20-14-15-25(30-20)16-27(24(29)22(21)25)19-10-6-3-7-11-19/h2-11,14-15,17,20-22H,12-13,16H2,1H3,(H,26,28)/t17-,20-,21+,22+,25-/m1/s1
• InChIKey: DOQJCMSPVWOHSQ-BWRNNOJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274628
• PubChem CID: 71753309

CALCULATED PROPERTIES

• Acid pKa: 13.109933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1044989
• LogD (pH = 7.4): 3.1044981
• Log P: 3.1044989
• Molar Refractivity: 114.8354 cm^3
• Polarizability: 44.531734 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds