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

• ChemBase ID: 214684
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCC1OCCC1)C)c2)C)c1ccccc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C)NCC1CCCO1
• InChI: InChI=1S/C27H27NO5/c1-16-20(10-11-25(29)28-15-19-9-6-12-31-19)27(30)33-23-14-24-22(13-21(16)23)26(17(2)32-24)18-7-4-3-5-8-18/h3-5,7-8,13-14,19H,6,9-12,15H2,1-2H3,(H,28,29)
• InChIKey: QWJUOUBWSUOISF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270594
• PubChem CID: 4968061

CALCULATED PROPERTIES

• Acid pKa: 15.258289
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.888432
• LogD (pH = 7.4): 3.8884327
• Log P: 3.8884327
• Molar Refractivity: 125.1557 cm^3
• Polarizability: 50.545097 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds