3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3-methoxypropyl)propanamide

• ChemBase ID: 214146
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCCOC)C)cc1c(c2C)occ1c1ccccc1
• Canonical SMILES: COCCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccccc1
• InChI: InChI=1S/C26H27NO5/c1-16-19(10-11-23(28)27-12-7-13-30-3)26(29)32-25-17(2)24-21(14-20(16)25)22(15-31-24)18-8-5-4-6-9-18/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,27,28)
• InChIKey: CWYPYYLMNFSKHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5,9-dimethyl-7-oxo-3-phenyl-7H-furo[3,2-g]chromen-6-yl}-N-(3-methoxypropyl)propanamide
• IUPAC Traditional name: 3-{5,9-dimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl}-N-(3-methoxypropyl)propanamide

Database IDs

• PubChem SID: 164270056
• PubChem CID: 4869531

CALCULATED PROPERTIES

• Acid pKa: 15.456224
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7966871
• LogD (pH = 7.4): 3.796688
• Log P: 3.796688
• Molar Refractivity: 122.7014 cm^3
• Polarizability: 49.43749 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