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

• ChemBase ID: 217485
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Nc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C21H18N2O4/c1-12-11-26-18-9-19-17(8-16(12)18)13(2)15(21(25)27-19)5-6-20(24)23-14-4-3-7-22-10-14/h3-4,7-11H,5-6H2,1-2H3,(H,23,24)
• InChIKey: HILFLBVILOLBFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273395
• PubChem CID: 8016788

CALCULATED PROPERTIES

• Acid pKa: 12.705751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9077559
• LogD (pH = 7.4): 2.9359972
• Log P: 2.9363744
• Molar Refractivity: 101.0578 cm^3
• Polarizability: 39.09414 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds