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

• ChemBase ID: 218346
• Molecular Formular: C25H26N2O4
• Molecular Mass: 418.48494
• Monoisotopic Mass: 418.18925732
• SMILES: [C@H]12[C@@]3(O[C@H]([C@H]2C(=O)NCc2ccc(cc2)OC)C=C3)CN(C1=O)CCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)CNC(=O)[C@@H]1[C@@H]2C=C[C@]3([C@H]1C(=O)N(C3)CCc1ccccc1)O2
• InChI: InChI=1S/C25H26N2O4/c1-30-19-9-7-18(8-10-19)15-26-23(28)21-20-11-13-25(31-20)16-27(24(29)22(21)25)14-12-17-5-3-2-4-6-17/h2-11,13,20-22H,12,14-16H2,1H3,(H,26,28)/t20-,21+,22+,25-/m0/s1
• InChIKey: HRVRBCMCGSNJCC-OUMCCJGNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274256
• PubChem CID: 71753300

CALCULATED PROPERTIES

• Acid pKa: 15.174196
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1521986
• LogD (pH = 7.4): 2.1521986
• Log P: 2.1521986
• Molar Refractivity: 117.1138 cm^3
• Polarizability: 45.218708 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds