N-[4-(furan-2-yl)butan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 218752
• Molecular Formular: C24H25NO5
• Molecular Mass: 407.459
• Monoisotopic Mass: 407.17327291
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NC(CCc1occc1)C)C)c(co3)C)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)CCc1ccco1
• InChI: InChI=1S/C24H25NO5/c1-13-10-19-22(23-21(13)14(2)12-29-23)16(4)18(24(27)30-19)11-20(26)25-15(3)7-8-17-6-5-9-28-17/h5-6,9-10,12,15H,7-8,11H2,1-4H3,(H,25,26)
• InChIKey: QZYYRKCQPLZJFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164274662
• PubChem CID: 16408701

CALCULATED PROPERTIES

• Acid pKa: 14.557125
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9839485
• LogD (pH = 7.4): 3.9839485
• Log P: 3.9839485
• Molar Refractivity: 113.0288 cm^3
• Polarizability: 44.158875 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds