4-(4-methoxyphenyl)-N-(2-phenylethyl)oxane-4-carboxamide

• ChemBase ID: 220124
• Molecular Formular: C21H25NO3
• Molecular Mass: 339.4281
• Monoisotopic Mass: 339.18344367
• SMILES: C1(C(=O)NCCc2ccccc2)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H25NO3/c1-24-19-9-7-18(8-10-19)21(12-15-25-16-13-21)20(23)22-14-11-17-5-3-2-4-6-17/h2-10H,11-16H2,1H3,(H,22,23)
• InChIKey: LVMMPEPZWUGRBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-(2-phenylethyl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-(2-phenylethyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164276034
• PubChem CID: 977036

CALCULATED PROPERTIES

• Acid pKa: 15.569089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.159675
• LogD (pH = 7.4): 3.159675
• Log P: 3.159675
• Molar Refractivity: 98.5401 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