N-(furan-2-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 212857
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1occc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(NCc1ccco1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H23NO5/c1-12-15(4)28-21-14(3)22-19(10-18(12)21)13(2)17(23(26)29-22)7-8-20(25)24-11-16-6-5-9-27-16/h5-6,9-10H,7-8,11H2,1-4H3,(H,24,25)
• InChIKey: SWZVAUWUIVBMBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164268767
• PubChem CID: 4966070

CALCULATED PROPERTIES

• Acid pKa: 13.370599
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6341808
• LogD (pH = 7.4): 3.6341805
• Log P: 3.634181
• Molar Refractivity: 108.8507 cm^3
• Polarizability: 42.23851 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds