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

• ChemBase ID: 226054
• Molecular Formular: C19H16N2O4
• Molecular Mass: 336.34134
• Monoisotopic Mass: 336.111007
• SMILES: c1(cc(=O)n(c2c1cccc2)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(c1cc(=O)n(c2c1cccc2)C)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H16N2O4/c1-21-15-5-3-2-4-13(15)14(9-18(21)22)19(23)20-10-12-6-7-16-17(8-12)25-11-24-16/h2-9H,10-11H2,1H3,(H,20,23)
• InChIKey: CGDTWOYWCOHMHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164281964
• PubChem CID: 71692036

CALCULATED PROPERTIES

• Acid pKa: 14.671869
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7167293
• LogD (pH = 7.4): 1.7167356
• Log P: 1.7167356
• Molar Refractivity: 91.4927 cm^3
• Polarizability: 34.94351 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds