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

• ChemBase ID: 196398
• Molecular Formular: C25H25NO5
• Molecular Mass: 419.4697
• Monoisotopic Mass: 419.17327291
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H25NO5/c1-15-14-30-22-13-23-21(12-20(15)22)16(2)19(25(28)31-23)8-9-24(27)26-11-10-17-4-6-18(29-3)7-5-17/h4-7,12-14H,8-11H2,1-3H3,(H,26,27)
• InChIKey: UNPJGSCZLSQTCW-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-(4-methoxyphenyl)ethyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[2-(4-methoxyphenyl)ethyl]propanamide

Database IDs

• PubChem SID: 164252308
• PubChem CID: 1800781

CALCULATED PROPERTIES

• Acid pKa: 15.146634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.991941
• LogD (pH = 7.4): 3.9919415
• Log P: 3.9919417
• Molar Refractivity: 117.4871 cm^3
• Polarizability: 46.203793 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds