3-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide

• ChemBase ID: 217744
• Molecular Formular: C26H26FNO5S
• Molecular Mass: 483.5517432
• Monoisotopic Mass: 483.15157216
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)F)c2)C)CCC(=O)N[C@@H](CCSC)CO
• Canonical SMILES: CSCC[C@H](NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)F)CO
• InChI: InChI=1S/C26H26FNO5S/c1-15-19(7-8-25(30)28-18(13-29)9-10-34-2)26(31)33-24-12-23-21(11-20(15)24)22(14-32-23)16-3-5-17(27)6-4-16/h3-6,11-12,14,18,29H,7-10,13H2,1-2H3,(H,28,30)/t18-/m0/s1
• InChIKey: WCKQLCVPXRPADY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(4-fluorophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide
• IUPAC Traditional name: 3-[3-(4-fluorophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]-N-[(2S)-1-hydroxy-4-(methylsulfanyl)butan-2-yl]propanamide

Database IDs

• PubChem SID: 164273654
• PubChem CID: 16407740

CALCULATED PROPERTIES

• Acid pKa: 14.849232
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7908845
• LogD (pH = 7.4): 3.7908857
• Log P: 3.790886
• Molar Refractivity: 129.7675 cm^3
• Polarizability: 52.132618 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds