2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

• ChemBase ID: 214198
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(c1ccccc1)O)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)NCC(c1ccccc1)O
• InChI: InChI=1S/C20H19NO6/c1-11-14(20(26)27-17-8-13(22)7-15(23)19(11)17)9-18(25)21-10-16(24)12-5-3-2-4-6-12/h2-8,16,22-24H,9-10H2,1H3,(H,21,25)
• InChIKey: QFWZONPIXDBMRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5,7-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide
• IUPAC Traditional name: 2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-hydroxy-2-phenylethyl)acetamide

Database IDs

• PubChem SID: 164270108
• PubChem CID: 6221916

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 1.5009573
• LogD (pH = 7.4): 1.1982301
• Log P: 1.5063726
• Molar Refractivity: 97.7099 cm^3
• Polarizability: 37.57176 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