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

• ChemBase ID: 217481
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCCc1occc1
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCCCc1ccco1
• InChI: InChI=1S/C23H23NO5/c1-14-13-28-20-12-21-19(11-18(14)20)15(2)17(23(26)29-21)7-8-22(25)24-9-3-5-16-6-4-10-27-16/h4,6,10-13H,3,5,7-9H2,1-2H3,(H,24,25)
• InChIKey: PWQQFUGFPJTGRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273391
• PubChem CID: 16407504

CALCULATED PROPERTIES

• Acid pKa: 14.899309
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4985197
• LogD (pH = 7.4): 3.4985206
• Log P: 3.4985206
• Molar Refractivity: 108.1698 cm^3
• Polarizability: 42.39319 Å^3
• Polar Surface Area: 81.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds