N-(pyridin-2-yl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 219255
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1ncccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Nc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H22N2O4/c1-12-15(4)28-21-14(3)22-18(11-17(12)21)13(2)16(23(27)29-22)8-9-20(26)25-19-7-5-6-10-24-19/h5-7,10-11H,8-9H2,1-4H3,(H,24,25,26)
• InChIKey: UQRCMAHZFSGMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-2-yl)-3-{2,3,5,9-tetramethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(pyridin-2-yl)-3-{2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164275165
• PubChem CID: 16409170

CALCULATED PROPERTIES

• Acid pKa: 12.098714
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.229363
• LogD (pH = 7.4): 4.243621
• Log P: 4.243815
• Molar Refractivity: 111.5622 cm^3
• Polarizability: 42.625744 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