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

• ChemBase ID: 213366
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)NCc1ccncc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)NCc1ccncc1
• InChI: InChI=1S/C21H18N2O4/c1-12-11-26-18-9-19-16(7-15(12)18)13(2)17(21(25)27-19)8-20(24)23-10-14-3-5-22-6-4-14/h3-7,9,11H,8,10H2,1-2H3,(H,23,24)
• InChIKey: HBSJKXDKMDLHPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269276
• PubChem CID: 4967137

CALCULATED PROPERTIES

• Acid pKa: 14.523473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0890234
• LogD (pH = 7.4): 2.1970894
• Log P: 2.1987104
• Molar Refractivity: 99.511 cm^3
• Polarizability: 39.101135 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds