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

• ChemBase ID: 196816
• Molecular Formular: C24H23NO5
• Molecular Mass: 405.44312
• Monoisotopic Mass: 405.15762284
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO5/c1-14-13-29-21-11-22-19(10-18(14)21)15(2)17(24(27)30-22)8-9-23(26)25-12-16-6-4-5-7-20(16)28-3/h4-7,10-11,13H,8-9,12H2,1-3H3,(H,25,26)
• InChIKey: YVTRVOCTBJHFFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252726
• PubChem CID: 1749688

CALCULATED PROPERTIES

• Acid pKa: 14.917563
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7032802
• LogD (pH = 7.4): 3.7032804
• Log P: 3.7032804
• Molar Refractivity: 112.7321 cm^3
• Polarizability: 44.359863 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