N-[2-(4-methoxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 214527
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)NCCc1ccc(cc1)OC)C)C)C
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C
• InChI: InChI=1S/C25H25NO5/c1-14-11-20-23(24-22(14)15(2)13-30-24)16(3)19(25(28)31-20)12-21(27)26-10-9-17-5-7-18(29-4)8-6-17/h5-8,11,13H,9-10,12H2,1-4H3,(H,26,27)
• InChIKey: VHSYSIJPKQVRGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-methoxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-[2-(4-methoxyphenyl)ethyl]-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164270437
• PubChem CID: 4967761

CALCULATED PROPERTIES

• Acid pKa: 14.671089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0607944
• LogD (pH = 7.4): 4.0607944
• Log P: 4.0607944
• Molar Refractivity: 117.9273 cm^3
• Polarizability: 46.128326 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