2-(4-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

• ChemBase ID: 192047
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: C1(CNC(=O)Cc2ccc(cc2)OC)(c2ccccc2)CCOCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-24-19-9-7-17(8-10-19)15-20(23)22-16-21(11-13-25-14-12-21)18-5-3-2-4-6-18/h2-10H,11-16H2,1H3,(H,22,23)
• InChIKey: URSOPJCCNUHMBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide
• IUPAC Traditional name: 2-(4-methoxyphenyl)-N-[(4-phenyloxan-4-yl)methyl]acetamide

Database IDs

• PubChem SID: 164247957
• PubChem CID: 744332

CALCULATED PROPERTIES

• Acid pKa: 15.661261
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.803648
• LogD (pH = 7.4): 2.803648
• Log P: 2.803648
• Molar Refractivity: 98.3343 cm^3
• Polarizability: 38.342594 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds