N-(2,3-dihydroxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide

• ChemBase ID: 218620
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)CCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C)O
• InChI: InChI=1S/C20H25NO6/c1-12(2)11-26-15-4-5-16-13(3)17(20(25)27-18(16)8-15)6-7-19(24)21-9-14(23)10-22/h4-5,8,14,22-23H,1,6-7,9-11H2,2-3H3,(H,21,24)
• InChIKey: WZSYRZBPPGCJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxo-2H-chromen-3-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-3-{4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2-oxochromen-3-yl}propanamide

Database IDs

• PubChem SID: 164274530
• PubChem CID: 16408572

CALCULATED PROPERTIES

• Acid pKa: 13.947097
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9604358
• LogD (pH = 7.4): 0.96043646
• Log P: 0.9604366
• Molar Refractivity: 99.9367 cm^3
• Polarizability: 38.872288 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds