2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase ID: 214137
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)ccc(c2O)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H19NO6/c1-11-13-7-8-15(22)18(25)19(13)27-20(26)14(11)9-17(24)21-10-16(23)12-5-3-2-4-6-12/h2-8,16,22-23,25H,9-10H2,1H3,(H,21,24)
• InChIKey: PLWHDLVWJGTZNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164270047
• PubChem CID: 6221907

CALCULATED PROPERTIES

• Acid pKa: 7.976767
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1549363
• LogD (pH = 7.4): 2.055084
• Log P: 2.1563725
• Molar Refractivity: 97.7099 cm^3
• Polarizability: 37.57336 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds