N-[(4-phenyloxan-4-yl)methyl]-4-propoxybenzamide

• ChemBase ID: 220183
• Molecular Formular: C22H27NO3
• Molecular Mass: 353.45468
• Monoisotopic Mass: 353.19909373
• SMILES: C(=O)(NCC1(c2ccccc2)CCOCC1)c1ccc(cc1)OCCC
• Canonical SMILES: CCCOc1ccc(cc1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C22H27NO3/c1-2-14-26-20-10-8-18(9-11-20)21(24)23-17-22(12-15-25-16-13-22)19-6-4-3-5-7-19/h3-11H,2,12-17H2,1H3,(H,23,24)
• InChIKey: WVFZXBCKBOTXQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-phenyloxan-4-yl)methyl]-4-propoxybenzamide
• IUPAC Traditional name: N-[(4-phenyloxan-4-yl)methyl]-4-propoxybenzamide

Database IDs

• PubChem SID: 164276093
• PubChem CID: 3623606

CALCULATED PROPERTIES

• Acid pKa: 15.059016
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.702812
• LogD (pH = 7.4): 3.702813
• Log P: 3.702813
• Molar Refractivity: 103.5555 cm^3
• Polarizability: 39.967037 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds