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

• ChemBase ID: 211400
• Molecular Formular: C22H20N2O4
• Molecular Mass: 376.4052
• Monoisotopic Mass: 376.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CCC(=O)NCc1cnccc1
• Canonical SMILES: O=C(NCc1cccnc1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H20N2O4/c1-13-12-27-19-9-20-18(8-17(13)19)14(2)16(22(26)28-20)5-6-21(25)24-11-15-4-3-7-23-10-15/h3-4,7-10,12H,5-6,11H2,1-2H3,(H,24,25)
• InChIKey: CBSJZQRMHLBRLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164267310
• PubChem CID: 4838266

CALCULATED PROPERTIES

• Acid pKa: 14.763783
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5707397
• LogD (pH = 7.4): 2.6422656
• Log P: 2.6432793
• Molar Refractivity: 104.112 cm^3
• Polarizability: 40.94297 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