3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(3,4-dimethylphenyl)propanamide

• ChemBase ID: 196227
• Molecular Formular: C24H23NO4
• Molecular Mass: 389.44372
• Monoisotopic Mass: 389.16270822
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)C)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO4/c1-13-5-6-17(9-14(13)2)25-23(26)8-7-18-16(4)20-10-19-15(3)12-28-21(19)11-22(20)29-24(18)27/h5-6,9-12H,7-8H2,1-4H3,(H,25,26)
• InChIKey: YNIJWQIGLMPBFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-(3,4-dimethylphenyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(3,4-dimethylphenyl)propanamide

Database IDs

• PubChem SID: 164252137
• PubChem CID: 1800366

CALCULATED PROPERTIES

• Acid pKa: 14.5663185
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1808896
• LogD (pH = 7.4): 5.1808896
• Log P: 5.1808896
• Molar Refractivity: 113.2971 cm^3
• Polarizability: 43.52556 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds