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

• ChemBase ID: 218661
• Molecular Formular: C25H25NO6
• Molecular Mass: 435.4691
• Monoisotopic Mass: 435.16818753
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCOc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1OCCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H25NO6/c1-15-14-31-22-13-23-19(12-18(15)22)16(2)17(25(28)32-23)8-9-24(27)26-10-11-30-21-7-5-4-6-20(21)29-3/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)
• InChIKey: DQSZQUJBCBBUGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274571
• PubChem CID: 16408614

CALCULATED PROPERTIES

• Acid pKa: 14.945681
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6228564
• LogD (pH = 7.4): 3.6228569
• Log P: 3.6228569
• Molar Refractivity: 118.6717 cm^3
• Polarizability: 46.885475 Å^3
• Polar Surface Area: 87.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds