N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 218347
• Molecular Formular: C21H25NO6
• Molecular Mass: 387.4263
• Monoisotopic Mass: 387.16818753
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(CO)(CO)CC)C)c(co3)C)C
• Canonical SMILES: CCC(NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)(CO)CO
• InChI: InChI=1S/C21H25NO6/c1-5-21(9-23,10-24)22-16(25)7-14-13(4)18-15(28-20(14)26)6-11(2)17-12(3)8-27-19(17)18/h6,8,23-24H,5,7,9-10H2,1-4H3,(H,22,25)
• InChIKey: MEPYYHPALVXWMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(2-ethyl-1,3-dihydroxypropan-2-yl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164274257
• PubChem CID: 16408317

CALCULATED PROPERTIES

• Acid pKa: 12.701925
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6879933
• LogD (pH = 7.4): 1.6879914
• Log P: 1.6879934
• Molar Refractivity: 103.5135 cm^3
• Polarizability: 40.799614 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