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

• ChemBase ID: 212049
• 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)CC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C25H25NO5/c1-14-16(3)30-22-13-23-20(11-19(14)22)15(2)21(25(28)31-23)12-24(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: JRHJICCQRWVEQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267959
• PubChem CID: 4839696

CALCULATED PROPERTIES

• Acid pKa: 14.698741
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7469342
• LogD (pH = 7.4): 3.7469342
• Log P: 3.7469342
• Molar Refractivity: 118.0358 cm^3
• Polarizability: 46.12508 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