3-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

• ChemBase ID: 219156
• Molecular Formular: C25H21N3O5
• Molecular Mass: 443.45134
• Monoisotopic Mass: 443.14812079
• SMILES: n1c(noc1CNC(=O)CCc1c(c2c(oc1=O)cc1c(c2)c(co1)C)C)c1ccccc1
• Canonical SMILES: O=C(NCc1onc(n1)c1ccccc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C25H21N3O5/c1-14-13-31-20-11-21-19(10-18(14)20)15(2)17(25(30)32-21)8-9-22(29)26-12-23-27-24(28-33-23)16-6-4-3-5-7-16/h3-7,10-11,13H,8-9,12H2,1-2H3,(H,26,29)
• InChIKey: ROGJDLKPCVRYPR-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-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]propanamide

Database IDs

• PubChem SID: 164275066
• PubChem CID: 16409075

CALCULATED PROPERTIES

• Acid pKa: 12.490262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.2011724
• LogD (pH = 7.4): 4.201169
• Log P: 4.2011724
• Molar Refractivity: 131.6231 cm^3
• Polarizability: 47.233032 Å^3
• Polar Surface Area: 107.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds