2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

• ChemBase ID: 220242
• Molecular Formular: C20H19NO6
• Molecular Mass: 369.36796
• Monoisotopic Mass: 369.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2O)O)C)CC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2O)O
• InChI: InChI=1S/C20H19NO6/c1-11-13-7-8-16(23)18(25)19(13)27-20(26)14(11)9-17(24)21-15(10-22)12-5-3-2-4-6-12/h2-8,15,22-23,25H,9-10H2,1H3,(H,21,24)/t15-/m1/s1
• InChIKey: VNUWQRHXXCVKAY-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(7,8-dihydroxy-4-methyl-2-oxo-2H-chromen-3-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide
• IUPAC Traditional name: 2-(7,8-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-[(1S)-2-hydroxy-1-phenylethyl]acetamide

Database IDs

• PubChem SID: 164276152
• PubChem CID: 17572065

CALCULATED PROPERTIES

• Acid pKa: 7.97676
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.1549363
• LogD (pH = 7.4): 2.0550826
• Log P: 2.1563725
• Molar Refractivity: 97.7099 cm^3
• Polarizability: 37.574863 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