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

• ChemBase ID: 212611
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCC(c1ccccc1)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCC(c1ccccc1)O
• InChI: InChI=1S/C25H25NO5/c1-14-16(3)30-22-12-23-20(11-19(14)22)15(2)18(25(29)31-23)9-10-24(28)26-13-21(27)17-7-5-4-6-8-17/h4-8,11-12,21,27H,9-10,13H2,1-3H3,(H,26,28)
• InChIKey: FWJNTLINNYGRMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268521
• PubChem CID: 4965370

CALCULATED PROPERTIES

• Acid pKa: 14.058085
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4301777
• LogD (pH = 7.4): 3.430178
• Log P: 3.430178
• Molar Refractivity: 117.3811 cm^3
• Polarizability: 46.064926 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