N-(2-hydroxy-2-phenylethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 212585
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCC(c1ccccc1)O)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C26H27NO5/c1-14-17(4)31-24-16(3)25-21(12-20(14)24)15(2)19(26(30)32-25)10-11-23(29)27-13-22(28)18-8-6-5-7-9-18/h5-9,12,22,28H,10-11,13H2,1-4H3,(H,27,29)
• InChIKey: REEWWDSBENMUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxy-2-phenylethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(2-hydroxy-2-phenylethyl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164268495
• PubChem CID: 4965295

CALCULATED PROPERTIES

• Acid pKa: 14.064902
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.943599
• LogD (pH = 7.4): 3.9435992
• Log P: 3.9435995
• Molar Refractivity: 122.4223 cm^3
• Polarizability: 47.831066 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