5-methoxy-1-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 225267
• Molecular Formular: C16H18N2O3
• Molecular Mass: 286.32572
• Monoisotopic Mass: 286.13174245
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCCc1ccccc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C16H18N2O3/c1-18-11-15(21-2)14(19)10-13(18)16(20)17-9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3,(H,17,20)
• InChIKey: LAJYYSQHUKPHBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1-methyl-4-oxo-N-(2-phenylethyl)-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: 5-methoxy-1-methyl-4-oxo-N-(2-phenylethyl)pyridine-2-carboxamide

Database IDs

• PubChem SID: 164281177
• PubChem CID: 56723807

CALCULATED PROPERTIES

• Acid pKa: 15.33188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5802779
• LogD (pH = 7.4): 1.5802966
• Log P: 1.5802969
• Molar Refractivity: 83.0215 cm^3
• Polarizability: 30.64405 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds