N-(2,3-dihydroxypropyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 218202
• Molecular Formular: C19H21NO6
• Molecular Mass: 359.37314
• Monoisotopic Mass: 359.1368874
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCC(O)CO
• Canonical SMILES: OCC(CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)O
• InChI: InChI=1S/C19H21NO6/c1-10-9-25-16-6-17-15(5-14(10)16)11(2)13(19(24)26-17)3-4-18(23)20-7-12(22)8-21/h5-6,9,12,21-22H,3-4,7-8H2,1-2H3,(H,20,23)
• InChIKey: YCQSZFUJZKHXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dihydroxypropyl)-3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(2,3-dihydroxypropyl)-3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164274112
• PubChem CID: 16408180

CALCULATED PROPERTIES

• Acid pKa: 13.942074
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.81604075
• LogD (pH = 7.4): 0.8160414
• Log P: 0.8160416
• Molar Refractivity: 93.9111 cm^3
• Polarizability: 37.20054 Å^3
• Polar Surface Area: 109.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds