N-[4-(furan-2-yl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide

• ChemBase ID: 217510
• Molecular Formular: C25H29NO5
• Molecular Mass: 423.50146
• Monoisotopic Mass: 423.20457303
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NC(CCc1occc1)C
• Canonical SMILES: CC(NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)CCc1ccco1
• InChI: InChI=1S/C25H29NO5/c1-15(7-8-18-6-5-11-29-18)26-23(27)13-20-16(2)19-12-17-9-10-25(3,4)31-21(17)14-22(19)30-24(20)28/h5-6,11-12,14-15H,7-10,13H2,1-4H3,(H,26,27)
• InChIKey: BVHCDJQRMZTTIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(furan-2-yl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-2H,6H,7H,8H-pyrano[3,2-g]chromen-3-yl}acetamide
• IUPAC Traditional name: N-[4-(furan-2-yl)butan-2-yl]-2-{4,8,8-trimethyl-2-oxo-6H,7H-pyrano[3,2-g]chromen-3-yl}acetamide

Database IDs

• PubChem SID: 164273420
• PubChem CID: 16407523

CALCULATED PROPERTIES

• Acid pKa: 14.5624695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8219197
• LogD (pH = 7.4): 3.82192
• Log P: 3.82192
• Molar Refractivity: 117.5361 cm^3
• Polarizability: 45.339596 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds