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

• ChemBase ID: 211238
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCNC(=O)Cc2c(=O)oc3c(c2C)cc2c(c3)occ2C)ccc1OC
• InChI: InChI=1S/C25H25NO6/c1-14-13-31-21-12-22-18(10-17(14)21)15(2)19(25(28)32-22)11-24(27)26-8-7-16-5-6-20(29-3)23(9-16)30-4/h5-6,9-10,12-13H,7-8,11H2,1-4H3,(H,26,27)
• InChIKey: KDEYRTCQFYWDSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267148
• PubChem CID: 4837904

CALCULATED PROPERTIES

• Acid pKa: 14.680876
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3897016
• LogD (pH = 7.4): 3.3897016
• Log P: 3.3897016
• Molar Refractivity: 119.3493 cm^3
• Polarizability: 46.88275 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds