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

• ChemBase ID: 196887
• 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)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO4/c1-4-16-5-7-17(8-6-16)25-23(26)10-9-18-15(3)20-11-19-14(2)13-28-21(19)12-22(20)29-24(18)27/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,26)
• InChIKey: XDRDYUQLDOMJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252797
• PubChem CID: 1749858

CALCULATED PROPERTIES

• Acid pKa: 14.518534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.112037
• LogD (pH = 7.4): 5.112037
• Log P: 5.112037
• Molar Refractivity: 112.8569 cm^3
• Polarizability: 43.602993 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds