4-phenyl-N-[2-(pyridin-2-yl)ethyl]oxane-4-carboxamide

• ChemBase ID: 226911
• Molecular Formular: C19H22N2O2
• Molecular Mass: 310.39018
• Monoisotopic Mass: 310.16812795
• SMILES: C1(C(=O)NCCc2ncccc2)(c2ccccc2)CCOCC1
• Canonical SMILES: O=C(C1(CCOCC1)c1ccccc1)NCCc1ccccn1
• InChI: InChI=1S/C19H22N2O2/c22-18(21-13-9-17-8-4-5-12-20-17)19(10-14-23-15-11-19)16-6-2-1-3-7-16/h1-8,12H,9-11,13-15H2,(H,21,22)
• InChIKey: SEFLBODJILUTBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-N-[2-(pyridin-2-yl)ethyl]oxane-4-carboxamide
• IUPAC Traditional name: 4-phenyl-N-[2-(pyridin-2-yl)ethyl]oxane-4-carboxamide

Database IDs

• PubChem SID: 164282821
• PubChem CID: 39898162

CALCULATED PROPERTIES

• Acid pKa: 15.43491
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0854998
• LogD (pH = 7.4): 2.1289124
• Log P: 2.129497
• Molar Refractivity: 89.3422 cm^3
• Polarizability: 34.92568 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds