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

• ChemBase ID: 214687
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)c1ccccc1)c2)C)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C24H23NO5/c1-14-17-11-19-21(29-15(2)23(19)16-7-4-3-5-8-16)13-20(17)30-24(28)18(14)12-22(27)25-9-6-10-26/h3-5,7-8,11,13,26H,6,9-10,12H2,1-2H3,(H,25,27)
• InChIKey: DFUYGKLXIMKEFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2,5-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide
• IUPAC Traditional name: 2-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(3-hydroxypropyl)acetamide

Database IDs

• PubChem SID: 164270597
• PubChem CID: 4968064

CALCULATED PROPERTIES

• Acid pKa: 14.679847
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3951328
• LogD (pH = 7.4): 2.3951328
• Log P: 2.3951328
• Molar Refractivity: 113.4577 cm^3
• Polarizability: 45.67172 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