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

• ChemBase ID: 219313
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1cnccc1)C)cc1c(oc(c1C)C)c2C
• Canonical SMILES: O=C(Nc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2C)oc(c1C)C
• InChI: InChI=1S/C23H22N2O4/c1-12-15(4)28-21-14(3)22-19(10-18(12)21)13(2)17(23(27)29-22)7-8-20(26)25-16-6-5-9-24-11-16/h5-6,9-11H,7-8H2,1-4H3,(H,25,26)
• InChIKey: MMRQAWBJJDZWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275223
• PubChem CID: 16409222

CALCULATED PROPERTIES

• Acid pKa: 12.705751
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6207385
• LogD (pH = 7.4): 3.64898
• Log P: 3.6493573
• Molar Refractivity: 111.2487 cm^3
• Polarizability: 42.6231 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