N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide

• ChemBase ID: 219621
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C24H23NO5/c1-13-15(3)29-21-12-22-19(10-18(13)21)14(2)20(24(28)30-22)11-23(27)25-9-8-16-4-6-17(26)7-5-16/h4-7,10,12,26H,8-9,11H2,1-3H3,(H,25,27)
• InChIKey: YNAQJNDPUSEZQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamide
• IUPAC Traditional name: N-[2-(4-hydroxyphenyl)ethyl]-2-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamide

Database IDs

• PubChem SID: 164275531
• PubChem CID: 16409516

CALCULATED PROPERTIES

• Acid pKa: 9.504585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6009974
• LogD (pH = 7.4): 3.5976598
• Log P: 3.6010401
• Molar Refractivity: 113.5535 cm^3
• Polarizability: 44.211212 Å^3
• Polar Surface Area: 88.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds