N-(2H-1,3-benzodioxol-5-yl)-2-[(2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetamide

• ChemBase ID: 223262
• Molecular Formular: C15H14N2O5
• Molecular Mass: 302.28206
• Monoisotopic Mass: 302.09027156
• SMILES: c1(c([nH]ccc1=O)C)OCC(=O)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)COc1c(C)[nH]ccc1=O
• InChI: InChI=1S/C15H14N2O5/c1-9-15(11(18)4-5-16-9)20-7-14(19)17-10-2-3-12-13(6-10)22-8-21-12/h2-6H,7-8H2,1H3,(H,16,18)(H,17,19)
• InChIKey: PFIQLLYQXNBMDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-2-[(2-methyl-4-oxo-1,4-dihydropyridin-3-yl)oxy]acetamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-2-[(2-methyl-4-oxo-1H-pyridin-3-yl)oxy]acetamide

Database IDs

• PubChem SID: 164279172
• PubChem CID: 49652097

CALCULATED PROPERTIES

• Acid pKa: 9.3544035
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.87728536
• LogD (pH = 7.4): 0.87277883
• Log P: 0.8773461
• Molar Refractivity: 80.2829 cm^3
• Polarizability: 29.488201 Å^3
• Polar Surface Area: 85.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds