2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzamide

• ChemBase ID: 213699
• Molecular Formular: C20H18N2O5
• Molecular Mass: 366.36732
• Monoisotopic Mass: 366.12157169
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)Nc1c(C(=O)N)cccc1)cc2)C)C
• Canonical SMILES: O=C(Nc1ccccc1C(=O)N)COc1ccc2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H18N2O5/c1-11-12(2)20(25)27-17-9-13(7-8-14(11)17)26-10-18(23)22-16-6-4-3-5-15(16)19(21)24/h3-9H,10H2,1-2H3,(H2,21,24)(H,22,23)
• InChIKey: TXGYAFMZOGJQPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3,4-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}benzamide
• IUPAC Traditional name: 2-{2-[(3,4-dimethyl-2-oxochromen-7-yl)oxy]acetamido}benzamide

Database IDs

• PubChem SID: 164269609
• PubChem CID: 4868790

CALCULATED PROPERTIES

• Acid pKa: 11.722765
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7335587
• LogD (pH = 7.4): 2.7335393
• Log P: 2.733559
• Molar Refractivity: 100.0912 cm^3
• Polarizability: 37.394554 Å^3
• Polar Surface Area: 107.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds