3-methoxy-N-[(4-phenyloxan-4-yl)methyl]benzamide

• ChemBase ID: 192139
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: C(=O)(NCC1(c2ccccc2)CCOCC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)NCC1(CCOCC1)c1ccccc1
• InChI: InChI=1S/C20H23NO3/c1-23-18-9-5-6-16(14-18)19(22)21-15-20(10-12-24-13-11-20)17-7-3-2-4-8-17/h2-9,14H,10-13,15H2,1H3,(H,21,22)
• InChIKey: PYJBROLYNZZNLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-[(4-phenyloxan-4-yl)methyl]benzamide
• IUPAC Traditional name: 3-methoxy-N-[(4-phenyloxan-4-yl)methyl]benzamide

Database IDs

• PubChem SID: 164248049
• PubChem CID: 744329

CALCULATED PROPERTIES

• Acid pKa: 14.597975
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.823482
• LogD (pH = 7.4): 2.8234825
• Log P: 2.8234825
• Molar Refractivity: 94.2829 cm^3
• Polarizability: 36.282097 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds