N-benzyl-4-phenyloxane-4-carboxamide

• ChemBase ID: 191382
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C(=O)(C1(c2ccccc2)CCOCC1)NCc1ccccc1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)NCc1ccccc1
• InChI: InChI=1S/C19H21NO2/c21-18(20-15-16-7-3-1-4-8-16)19(11-13-22-14-12-19)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,20,21)
• InChIKey: AZXIGBXWUITEGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-4-phenyloxane-4-carboxamide
• IUPAC Traditional name: N-benzyl-4-phenyloxane-4-carboxamide

Database IDs

• PubChem SID: 164247292
• PubChem CID: 808598

CALCULATED PROPERTIES

• Acid pKa: 15.562918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.0286849
• LogD (pH = 7.4): 3.0286849
• Log P: 3.0286849
• Molar Refractivity: 87.3219 cm^3
• Polarizability: 33.991756 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds