4-(4-methoxyphenyl)-N-phenyloxane-4-carboxamide

• ChemBase ID: 220106
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=O)(C1(c2ccc(cc2)OC)CCOCC1)Nc1ccccc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C19H21NO3/c1-22-17-9-7-15(8-10-17)19(11-13-23-14-12-19)18(21)20-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,20,21)
• InChIKey: DQYWGPRKBZUOSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-phenyloxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164276016
• PubChem CID: 5067676

CALCULATED PROPERTIES

• Acid pKa: 13.665077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.164109
• LogD (pH = 7.4): 3.1641088
• Log P: 3.164109
• Molar Refractivity: 90.7309 cm^3
• Polarizability: 34.645695 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds