N-[(4-methoxyphenyl)methyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 212680
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1ccc(cc1)OC)C)cc1c(c2C)occ1C
• Canonical SMILES: COc1ccc(cc1)CNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C25H25NO5/c1-14-13-30-23-16(3)24-21(11-20(14)23)15(2)19(25(28)31-24)9-10-22(27)26-12-17-5-7-18(29-4)8-6-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27)
• InChIKey: IWDHMJJIVUUUOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-methoxyphenyl)methyl]-3-{3,5,9-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-[(4-methoxyphenyl)methyl]-3-{3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164268590
• PubChem CID: 4965581

CALCULATED PROPERTIES

• Acid pKa: 14.9999695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.2167015
• LogD (pH = 7.4): 4.2167015
• Log P: 4.216702
• Molar Refractivity: 117.7733 cm^3
• Polarizability: 46.125782 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