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

• ChemBase ID: 213986
• Molecular Formular: C22H23NO5
• Molecular Mass: 381.42172
• Monoisotopic Mass: 381.15762284
• SMILES: c1(c(c2c(oc1=O)cc1OC(CCc1c2)(C)C)C)CC(=O)NCc1occc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)OC(CC1)(C)C)NCc1ccco1
• InChI: InChI=1S/C22H23NO5/c1-13-16-9-14-6-7-22(2,3)28-18(14)11-19(16)27-21(25)17(13)10-20(24)23-12-15-5-4-8-26-15/h4-5,8-9,11H,6-7,10,12H2,1-3H3,(H,23,24)
• InChIKey: ZSUIZMJRPSWSOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269896
• PubChem CID: 4869241

CALCULATED PROPERTIES

• Acid pKa: 13.11196
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8280225
• LogD (pH = 7.4): 2.8280218
• Log P: 2.8280225
• Molar Refractivity: 103.6073 cm^3
• Polarizability: 39.825356 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds