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

• ChemBase ID: 216959
• 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)Nc1cnccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)oc(c1C)C)Nc1cccnc1
• InChI: InChI=1S/C21H18N2O4/c1-11-13(3)26-18-9-19-16(7-15(11)18)12(2)17(21(25)27-19)8-20(24)23-14-5-4-6-22-10-14/h4-7,9-10H,8H2,1-3H3,(H,23,24)
• InChIKey: XZOHQDYGZLGEFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272869
• PubChem CID: 8016454

CALCULATED PROPERTIES

• Acid pKa: 10.906743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6628377
• LogD (pH = 7.4): 2.6908581
• Log P: 2.6913671
• Molar Refractivity: 101.6065 cm^3
• Polarizability: 39.01585 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