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

• ChemBase ID: 219381
• Molecular Formular: C23H21NO5
• Molecular Mass: 391.41654
• Monoisotopic Mass: 391.14197278
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1ccc(cc1)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCc1ccc(cc1)O
• InChI: InChI=1S/C23H21NO5/c1-13-12-28-20-11-21-18(9-17(13)20)14(2)19(23(27)29-21)10-22(26)24-8-7-15-3-5-16(25)6-4-15/h3-6,9,11-12,25H,7-8,10H2,1-2H3,(H,24,26)
• InChIKey: GGHAWTHRSQDBQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275291
• PubChem CID: 16409284

CALCULATED PROPERTIES

• Acid pKa: 9.504585
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.401436
• LogD (pH = 7.4): 3.3980985
• Log P: 3.4014788
• Molar Refractivity: 108.4038 cm^3
• Polarizability: 42.44803 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