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

• ChemBase ID: 211272
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CCC(=O)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C
• InChI: InChI=1S/C23H22N2O4/c1-13-15(3)28-20-11-21-19(10-18(13)20)14(2)17(23(27)29-21)7-8-22(26)25-12-16-6-4-5-9-24-16/h4-6,9-11H,7-8,12H2,1-3H3,(H,25,26)
• InChIKey: HVKRKFBBXAFBCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267182
• PubChem CID: 4837976

CALCULATED PROPERTIES

• Acid pKa: 14.720912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.9063296
• LogD (pH = 7.4): 2.9240808
• Log P: 2.9243124
• Molar Refractivity: 108.7395 cm^3
• Polarizability: 42.707195 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds