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

• ChemBase ID: 196090
• 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)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C24H23NO5/c1-4-28-17-7-5-16(6-8-17)25-23(26)10-9-18-15(3)20-11-19-14(2)13-29-21(19)12-22(20)30-24(18)27/h5-8,11-13H,4,9-10H2,1-3H3,(H,25,26)
• InChIKey: LZNCBLXFSFAPGP-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-ethoxyphenyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(4-ethoxyphenyl)propanamide

Database IDs

• PubChem SID: 164252000
• PubChem CID: 1800057

CALCULATED PROPERTIES

• Acid pKa: 14.763145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3531837
• LogD (pH = 7.4): 4.3531837
• Log P: 4.3531837
• Molar Refractivity: 114.4265 cm^3
• Polarizability: 44.35031 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