4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide

• ChemBase ID: 225207
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C1(C(=O)NCc2ncccc2)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-7-5-15(6-8-17)19(9-12-24-13-10-19)18(22)21-14-16-4-2-3-11-20-16/h2-8,11H,9-10,12-14H2,1H3,(H,21,22)
• InChIKey: KQXPGCKAYJTJTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-(pyridin-2-ylmethyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281117
• PubChem CID: 27456120

CALCULATED PROPERTIES

• Acid pKa: 13.710671
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7168311
• LogD (pH = 7.4): 1.7345815
• Log P: 1.7348131
• Molar Refractivity: 91.106 cm^3
• Polarizability: 35.59767 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds