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

• ChemBase ID: 218281
• Molecular Formular: C16H19NO6
• Molecular Mass: 321.32516
• Monoisotopic Mass: 321.12123733
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC)O
• InChI: InChI=1S/C16H19NO6/c1-9-12-4-3-11(22-2)5-14(12)23-16(21)13(9)6-15(20)17-7-10(19)8-18/h3-5,10,18-19H,6-8H2,1-2H3,(H,17,20)
• InChIKey: JWVFENMGYRGEDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274191
• PubChem CID: 16408254

CALCULATED PROPERTIES

• Acid pKa: 13.884158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.4587432
• LogD (pH = 7.4): -0.4587433
• Log P: -0.45874316
• Molar Refractivity: 81.891 cm^3
• Polarizability: 31.792816 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds