3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide

• ChemBase ID: 218443
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)N[C@@H](c1ccccc1)CO
• Canonical SMILES: OC[C@H](c1ccccc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO5/c1-14-13-29-21-11-22-19(10-18(14)21)15(2)17(24(28)30-22)8-9-23(27)25-20(12-26)16-6-4-3-5-7-16/h3-7,10-11,13,20,26H,8-9,12H2,1-2H3,(H,25,27)/t20-/m1/s1
• InChIKey: PXTQLYNGSQSPMA-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(1S)-2-hydroxy-1-phenylethyl]propanamide

Database IDs

• PubChem SID: 164274353
• PubChem CID: 16408407

CALCULATED PROPERTIES

• Acid pKa: 12.97165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2306163
• LogD (pH = 7.4): 3.2306156
• Log P: 3.2306168
• Molar Refractivity: 112.2314 cm^3
• Polarizability: 44.30305 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds