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

• ChemBase ID: 218955
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c12c(c(c(c(=O)o1)CC(=O)Nc1ncccc1)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1C)Nc1ccccn1
• InChI: InChI=1S/C21H18N2O4/c1-11-10-26-19-13(3)20-15(8-14(11)19)12(2)16(21(25)27-20)9-18(24)23-17-6-4-5-7-22-17/h4-8,10H,9H2,1-3H3,(H,22,23,24)
• InChIKey: LITOJBATYHOHRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274865
• PubChem CID: 16408891

CALCULATED PROPERTIES

• Acid pKa: 10.736127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5982647
• LogD (pH = 7.4): 3.5994673
• Log P: 3.5996847
• Molar Refractivity: 101.8115 cm^3
• Polarizability: 39.02114 Å^3
• Polar Surface Area: 81.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds