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

• ChemBase ID: 217113
• Molecular Formular: C21H18N2O4
• Molecular Mass: 362.37862
• Monoisotopic Mass: 362.12665707
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)Nc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1ccccn1
• InChI: InChI=1S/C21H18N2O4/c1-11-13(3)26-17-10-18-15(8-14(11)17)12(2)16(21(25)27-18)9-20(24)23-19-6-4-5-7-22-19/h4-8,10H,9H2,1-3H3,(H,22,23,24)
• InChIKey: LWJXSOWMRNMBFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273023
• PubChem CID: 8016523

CALCULATED PROPERTIES

• Acid pKa: 10.737359
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2844038
• LogD (pH = 7.4): 3.2856078
• Log P: 3.2858248
• Molar Refractivity: 101.92 cm^3
• Polarizability: 39.01849 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