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

• ChemBase ID: 217502
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1ncc(cc1)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccc(cn1)C
• InChI: InChI=1S/C21H18N2O4/c1-11-4-5-19(22-9-11)23-20(24)7-16-13(3)15-6-14-12(2)10-26-17(14)8-18(15)27-21(16)25/h4-6,8-10H,7H2,1-3H3,(H,22,23,24)
• InChIKey: OPYDXHMBOSIKOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273412
• PubChem CID: 8016799

CALCULATED PROPERTIES

• Acid pKa: 10.745029
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5958338
• LogD (pH = 7.4): 3.5994403
• Log P: 3.5996847
• Molar Refractivity: 101.8115 cm^3
• Polarizability: 39.01983 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds