N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-phenyloxane-4-carboxamide

• ChemBase ID: 227368
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)NCC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)CNC(=O)C1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H23NO4/c1-25-18-9-7-16(8-10-18)19(23)15-22-20(24)21(11-13-26-14-12-21)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,22,24)
• InChIKey: OKNVIHFPUDMKGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)-2-oxoethyl]-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164283278
• PubChem CID: 71754498

CALCULATED PROPERTIES

• Acid pKa: 12.883318
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.378763
• LogD (pH = 7.4): 2.3787615
• Log P: 2.378763
• Molar Refractivity: 99.0742 cm^3
• Polarizability: 38.39251 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds