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

• ChemBase ID: 218917
• Molecular Formular: C17H21NO7
• Molecular Mass: 351.35114
• Monoisotopic Mass: 351.13180202
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)OC)OC)CC(=O)NCC(O)CO)C
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)OC)O
• InChI: InChI=1S/C17H21NO7/c1-9-12(6-15(21)18-7-10(20)8-19)17(22)25-14-5-11(23-2)4-13(24-3)16(9)14/h4-5,10,19-20H,6-8H2,1-3H3,(H,18,21)
• InChIKey: ZMXIKTRJKQUAOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274827
• PubChem CID: 16408857

CALCULATED PROPERTIES

• Acid pKa: 13.86295
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6164145
• LogD (pH = 7.4): -0.61641455
• Log P: -0.6164144
• Molar Refractivity: 88.3542 cm^3
• Polarizability: 34.344456 Å^3
• Polar Surface Area: 114.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds