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

• ChemBase ID: 195615
• Molecular Formular: C25H25NO4
• Molecular Mass: 403.4703
• Monoisotopic Mass: 403.17835829
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)Nc1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)NC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO4/c1-5-17-6-8-18(9-7-17)26-24(27)11-10-19-15(3)21-12-20-14(2)16(4)29-22(20)13-23(21)30-25(19)28/h6-9,12-13H,5,10-11H2,1-4H3,(H,26,27)
• InChIKey: UDKGSSSJEQNXMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251525
• PubChem CID: 1799009

CALCULATED PROPERTIES

• Acid pKa: 14.518534
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.3115983
• LogD (pH = 7.4): 5.3115983
• Log P: 5.3115983
• Molar Refractivity: 118.0066 cm^3
• Polarizability: 45.36738 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