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

• ChemBase ID: 211433
• 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)NCc1ncccc1
• Canonical SMILES: O=C(NCc1ccccn1)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1C
• InChI: InChI=1S/C22H20N2O4/c1-13-12-27-19-10-20-18(9-17(13)19)14(2)16(22(26)28-20)6-7-21(25)24-11-15-5-3-4-8-23-15/h3-5,8-10,12H,6-7,11H2,1-2H3,(H,24,25)
• InChIKey: IDYLZBMYUOISRS-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-2-ylmethyl)propanamide
• IUPAC Traditional name: 3-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}-N-(pyridin-2-ylmethyl)propanamide

Database IDs

• PubChem SID: 164267343
• PubChem CID: 4838333

CALCULATED PROPERTIES

• Acid pKa: 14.710743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7067683
• LogD (pH = 7.4): 2.7245197
• Log P: 2.724751
• Molar Refractivity: 103.5898 cm^3
• Polarizability: 40.943817 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