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

• ChemBase ID: 226525
• Molecular Formular: C20H24N2O3
• Molecular Mass: 340.41616
• Monoisotopic Mass: 340.17869264
• SMILES: C1(C(=O)NCCc2ncccc2)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCCc1ccccn1
• InChI: InChI=1S/C20H24N2O3/c1-24-18-7-5-16(6-8-18)20(10-14-25-15-11-20)19(23)22-13-9-17-4-2-3-12-21-17/h2-8,12H,9-11,13-15H2,1H3,(H,22,23)
• InChIKey: HNIACCRZTDXSIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164282435
• PubChem CID: 47721631

CALCULATED PROPERTIES

• Acid pKa: 15.260255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9278286
• LogD (pH = 7.4): 1.9712411
• Log P: 1.9718258
• Molar Refractivity: 95.8054 cm^3
• Polarizability: 37.44018 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds