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

• ChemBase ID: 214226
• Molecular Formular: C22H19NO5
• Molecular Mass: 377.38996
• Monoisotopic Mass: 377.12632271
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H19NO5/c1-12-11-27-19-10-20-17(8-16(12)19)13(2)18(22(25)28-20)9-21(24)23-14-4-6-15(26-3)7-5-14/h4-8,10-11H,9H2,1-3H3,(H,23,24)
• InChIKey: KPLHPLZDGNPFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270136
• PubChem CID: 4869687

CALCULATED PROPERTIES

• Acid pKa: 10.948157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5518055
• LogD (pH = 7.4): 3.5516841
• Log P: 3.551807
• Molar Refractivity: 105.0769 cm^3
• Polarizability: 40.66731 Å^3
• Polar Surface Area: 77.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds