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

• ChemBase ID: 217611
• Molecular Formular: C25H25NO7
• Molecular Mass: 451.4685
• Monoisotopic Mass: 451.16310215
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCc2c(=O)oc3c(c2C)cc2c(c3)occ2C)cc(c1OC)OC
• InChI: InChI=1S/C25H25NO7/c1-13-12-32-19-11-20-18(10-17(13)19)14(2)16(25(28)33-20)6-7-23(27)26-15-8-21(29-3)24(31-5)22(9-15)30-4/h8-12H,6-7H2,1-5H3,(H,26,27)
• InChIKey: JPTMBOKVFZMIDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273521
• PubChem CID: 16407609

CALCULATED PROPERTIES

• Acid pKa: 13.884114
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.6810331
• LogD (pH = 7.4): 3.6810331
• Log P: 3.6810331
• Molar Refractivity: 122.6043 cm^3
• Polarizability: 47.561546 Å^3
• Polar Surface Area: 96.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds