4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

• ChemBase ID: 225145
• Molecular Formular: C19H22N2O3
• Molecular Mass: 326.38958
• Monoisotopic Mass: 326.16304257
• SMILES: C1(C(=O)NCc2cnccc2)(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C19H22N2O3/c1-23-17-6-4-16(5-7-17)19(8-11-24-12-9-19)18(22)21-14-15-3-2-10-20-13-15/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,21,22)
• InChIKey: NTHMYFBCOWAYJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide
• IUPAC Traditional name: 4-(4-methoxyphenyl)-N-(pyridin-3-ylmethyl)oxane-4-carboxamide

Database IDs

• PubChem SID: 164281055
• PubChem CID: 27456121

CALCULATED PROPERTIES

• Acid pKa: 15.02533
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5808024
• LogD (pH = 7.4): 1.6523275
• Log P: 1.6533412
• Molar Refractivity: 91.6282 cm^3
• Polarizability: 35.59683 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