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

• ChemBase ID: 196524
• 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)NCc1ccc(cc1)C
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)NCc1ccc(cc1)C
• InChI: InChI=1S/C25H25NO4/c1-14-5-7-18(8-6-14)13-26-24(27)10-9-19-16(3)21-11-20-15(2)17(4)29-22(20)12-23(21)30-25(19)28/h5-8,11-12H,9-10,13H2,1-4H3,(H,26,27)
• InChIKey: QPLDQQXEQYNQDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252434
• PubChem CID: 1801080

CALCULATED PROPERTIES

• Acid pKa: 15.1129265
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.573934
• LogD (pH = 7.4): 4.5739346
• Log P: 4.5739346
• Molar Refractivity: 116.4598 cm^3
• Polarizability: 45.377357 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds