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

• ChemBase ID: 214306
• Molecular Formular: C26H27NO5
• Molecular Mass: 433.49628
• Monoisotopic Mass: 433.18892297
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCCOC)C)cc1c(oc(c1c1ccccc1)C)c2C
• Canonical SMILES: COCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1c1ccccc1)C
• InChI: InChI=1S/C26H27NO5/c1-15-19(10-11-22(28)27-12-13-30-4)26(29)32-24-16(2)25-21(14-20(15)24)23(17(3)31-25)18-8-6-5-7-9-18/h5-9,14H,10-13H2,1-4H3,(H,27,28)
• InChIKey: KKYFCOQKNCJMOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270216
• PubChem CID: 4869806

CALCULATED PROPERTIES

• Acid pKa: 15.32127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9362893
• LogD (pH = 7.4): 3.9362898
• Log P: 3.9362898
• Molar Refractivity: 122.9857 cm^3
• Polarizability: 49.35654 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds