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

• ChemBase ID: 213998
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(c(oc1cc1c(c(c(c(=O)o1)CCC(=O)NCCCOC)C)c2)C)c1ccccc1
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H27NO5/c1-16-19(10-11-24(28)27-12-7-13-30-3)26(29)32-22-15-23-21(14-20(16)22)25(17(2)31-23)18-8-5-4-6-9-18/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,27,28)
• InChIKey: VOWALIDUQKNNOX-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-(3-methoxypropyl)propanamide
• IUPAC Traditional name: 3-{2,5-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(3-methoxypropyl)propanamide

Database IDs

• PubChem SID: 164269908
• PubChem CID: 4869283

CALCULATED PROPERTIES

• Acid pKa: 15.385908
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.482827
• LogD (pH = 7.4): 3.4828281
• Log P: 3.4828281
• Molar Refractivity: 122.8099 cm^3
• Polarizability: 49.4349 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds