2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-(3-methoxypropyl)acetamide

• ChemBase ID: 213791
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c2c3c(c(co3)c3ccccc3)c(cc2oc(=O)c1CC(=O)NCCCOC)C)C
• Canonical SMILES: COCCCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccccc1
• InChI: InChI=1S/C25H25NO5/c1-15-12-20-23(24-22(15)19(14-30-24)17-8-5-4-6-9-17)16(2)18(25(28)31-20)13-21(27)26-10-7-11-29-3/h4-6,8-9,12,14H,7,10-11,13H2,1-3H3,(H,26,27)
• InChIKey: OYFQQIAUDLXRFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4,9-dimethyl-7-oxo-3-phenyl-7H-furo[2,3-f]chromen-8-yl}-N-(3-methoxypropyl)acetamide
• IUPAC Traditional name: 2-{4,9-dimethyl-7-oxo-3-phenylfuro[2,3-f]chromen-8-yl}-N-(3-methoxypropyl)acetamide

Database IDs

• PubChem SID: 164269701
• PubChem CID: 4868935

CALCULATED PROPERTIES

• Acid pKa: 14.694831
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3521194
• LogD (pH = 7.4): 3.3521194
• Log P: 3.3521194
• Molar Refractivity: 118.1004 cm^3
• Polarizability: 47.594025 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