2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide

• ChemBase ID: 221018
• Molecular Formular: C19H16N2O5
• Molecular Mass: 352.34074
• Monoisotopic Mass: 352.10592162
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2)O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C19H16N2O5/c1-10-12-7-6-11(22)8-16(12)26-19(25)14(10)9-17(23)21-15-5-3-2-4-13(15)18(20)24/h2-8,22H,9H2,1H3,(H2,20,24)(H,21,23)
• InChIKey: XYOKATOJTHKUOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]benzamide
• IUPAC Traditional name: 2-[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]benzamide

Database IDs

• PubChem SID: 164276928
• PubChem CID: 6222243

CALCULATED PROPERTIES

• Acid pKa: 7.766491
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2316785
• LogD (pH = 7.4): 2.0798008
• Log P: 2.2340086
• Molar Refractivity: 95.7907 cm^3
• Polarizability: 35.491432 Å^3
• Polar Surface Area: 118.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds