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

• ChemBase ID: 217967
• Molecular Formular: C15H17NO7
• Molecular Mass: 323.29798
• Monoisotopic Mass: 323.10050189
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)O)O)CC(=O)NCC(O)CO)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c(O)cc(c2)O)O
• InChI: InChI=1S/C15H17NO7/c1-7-10(4-13(21)16-5-9(19)6-17)15(22)23-12-3-8(18)2-11(20)14(7)12/h2-3,9,17-20H,4-6H2,1H3,(H,16,21)
• InChIKey: DVDYNQTZKIFELQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273877
• PubChem CID: 16407954

CALCULATED PROPERTIES

• Acid pKa: 7.3986845
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.91361797
• LogD (pH = 7.4): -1.216345
• Log P: -0.9082025
• Molar Refractivity: 79.3896 cm^3
• Polarizability: 30.561264 Å^3
• Polar Surface Area: 136.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds