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

• ChemBase ID: 217812
• Molecular Formular: C17H21NO6
• Molecular Mass: 335.35174
• Monoisotopic Mass: 335.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OC)O
• InChI: InChI=1S/C17H21NO6/c1-10-13-4-3-12(23-2)7-15(13)24-17(22)14(10)5-6-16(21)18-8-11(20)9-19/h3-4,7,11,19-20H,5-6,8-9H2,1-2H3,(H,18,21)
• InChIKey: VPNXFZWWAAFRSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273722
• PubChem CID: 16407807

CALCULATED PROPERTIES

• Acid pKa: 13.9473715
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.014175298
• LogD (pH = 7.4): -0.014174625
• Log P: -0.014174493
• Molar Refractivity: 86.492 cm^3
• Polarizability: 33.622314 Å^3
• Polar Surface Area: 105.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds