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

• ChemBase ID: 217999
• Molecular Formular: C23H23NO5
• Molecular Mass: 393.43242
• Monoisotopic Mass: 393.15762284
• SMILES: c1(c2c3c(c(cc2oc(=O)c1CC(=O)NCCCc1occc1)C)c(co3)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)NCCCc1ccco1
• InChI: InChI=1S/C23H23NO5/c1-13-10-18-21(22-20(13)14(2)12-28-22)15(3)17(23(26)29-18)11-19(25)24-8-4-6-16-7-5-9-27-16/h5,7,9-10,12H,4,6,8,11H2,1-3H3,(H,24,25)
• InChIKey: YBQBFSSKEKDQGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273909
• PubChem CID: 16407985

CALCULATED PROPERTIES

• Acid pKa: 14.595544
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5673733
• LogD (pH = 7.4): 3.5673733
• Log P: 3.5673735
• Molar Refractivity: 108.61 cm^3
• Polarizability: 42.31851 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