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

• ChemBase ID: 214544
• 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)Nc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C)C
• InChI: InChI=1S/C24H23NO5/c1-13-5-7-20(28-4)19(9-13)25-23(26)8-6-16-15(3)18-10-17-14(2)12-29-21(17)11-22(18)30-24(16)27/h5,7,9-12H,6,8H2,1-4H3,(H,25,26)
• InChIKey: ILMBNGUMVDTXGP-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-methoxy-5-methylphenyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(2-methoxy-5-methylphenyl)propanamide

Database IDs

• PubChem SID: 164270454
• PubChem CID: 4967801

CALCULATED PROPERTIES

• Acid pKa: 12.481995
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.509797
• LogD (pH = 7.4): 4.5097938
• Log P: 4.509797
• Molar Refractivity: 114.7191 cm^3
• Polarizability: 44.27472 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds