N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide

• ChemBase ID: 226850
• Molecular Formular: C16H16N2O5
• Molecular Mass: 316.30864
• Monoisotopic Mass: 316.10592162
• SMILES: c1(cc(=O)c(cn1C)OC)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cn(C)c(cc1=O)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C16H16N2O5/c1-18-8-15(21-2)12(19)6-11(18)16(20)17-7-10-3-4-13-14(5-10)23-9-22-13/h3-6,8H,7,9H2,1-2H3,(H,17,20)
• InChIKey: YBRGNMDBEXAQHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methoxy-1-methyl-4-oxo-1,4-dihydropyridine-2-carboxamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-5-methoxy-1-methyl-4-oxopyridine-2-carboxamide

Database IDs

• PubChem SID: 164282760
• PubChem CID: 71753998

CALCULATED PROPERTIES

• Acid pKa: 14.555708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.9148588
• LogD (pH = 7.4): 0.914869
• Log P: 0.9148692
• Molar Refractivity: 84.0334 cm^3
• Polarizability: 31.325914 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds