3-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid

• ChemBase ID: 206561
• Molecular Formular: C26H25NO6
• Molecular Mass: 447.4798
• Monoisotopic Mass: 447.16818753
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCC(=O)O)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C)NCCC(=O)O
• InChI: InChI=1S/C26H25NO6/c1-14-18(9-10-21(28)27-12-11-22(29)30)26(31)33-24-15(2)25-20(13-19(14)24)23(16(3)32-25)17-7-5-4-6-8-17/h4-8,13H,9-12H2,1-3H3,(H,27,28)(H,29,30)
• InChIKey: ANCMGVFQVUIUID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{2,5,9-trimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}propanamido)propanoic acid
• IUPAC Traditional name: 3-(3-{2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}propanamido)propanoic acid

Database IDs

• PubChem SID: 164262471
• PubChem CID: 1775968

CALCULATED PROPERTIES

• Acid pKa: 3.799537
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9955976
• LogD (pH = 7.4): 0.43565637
• Log P: 3.6982613
• Molar Refractivity: 122.7262 cm^3
• Polarizability: 49.158466 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds