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

• ChemBase ID: 198126
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO5/c1-5-29-18-8-6-17(7-9-18)26-24(27)11-10-19-15(3)21-12-20-14(2)16(4)30-22(20)13-23(21)31-25(19)28/h6-9,12-13H,5,10-11H2,1-4H3,(H,26,27)
• InChIKey: CQIRYAJQJVHVLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254036
• PubChem CID: 1752487

CALCULATED PROPERTIES

• Acid pKa: 14.763145
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.552745
• LogD (pH = 7.4): 4.552745
• Log P: 4.552745
• Molar Refractivity: 119.5762 cm^3
• Polarizability: 46.113796 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