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

• ChemBase ID: 211128
• Molecular Formular: C23H22N2O4
• Molecular Mass: 390.43178
• Monoisotopic Mass: 390.15795719
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)NCc1ncccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H22N2O4/c1-13-12-28-21-15(3)22-19(10-18(13)21)14(2)17(23(27)29-22)7-8-20(26)25-11-16-6-4-5-9-24-16/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,25,26)
• InChIKey: GTIRLRHJVODYPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267038
• PubChem CID: 4837634

CALCULATED PROPERTIES

• Acid pKa: 14.800976
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2201898
• LogD (pH = 7.4): 3.237941
• Log P: 3.2381725
• Molar Refractivity: 108.631 cm^3
• Polarizability: 42.709858 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