N-(pyridin-4-ylmethyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide

• ChemBase ID: 213412
• 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)NCc1ccncc1
• Canonical SMILES: O=C(NCc1ccncc1)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)4-5-22(26)25-12-16-6-8-24-9-7-16/h6-11H,4-5,12H2,1-3H3,(H,25,26)
• InChIKey: CLVPSZKGSBXXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(pyridin-4-ylmethyl)-3-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamide
• IUPAC Traditional name: N-(pyridin-4-ylmethyl)-3-{2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamide

Database IDs

• PubChem SID: 164269322
• PubChem CID: 4967229

CALCULATED PROPERTIES

• Acid pKa: 14.774455
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.733153
• LogD (pH = 7.4): 2.8412194
• Log P: 2.8428404
• Molar Refractivity: 109.2617 cm^3
• Polarizability: 42.70609 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