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

• ChemBase ID: 213831
• Molecular Formular: C26H20N2O4
• Molecular Mass: 424.448
• Monoisotopic Mass: 424.14230713
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccccc1)c2)C)CC(=O)NCc1ncccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H20N2O4/c1-16-19-11-21-22(17-7-3-2-4-8-17)15-31-23(21)13-24(19)32-26(30)20(16)12-25(29)28-14-18-9-5-6-10-27-18/h2-11,13,15H,12,14H2,1H3,(H,28,29)
• InChIKey: YONDMSDMGCLZRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164269741
• PubChem CID: 4868994

CALCULATED PROPERTIES

• Acid pKa: 13.695632
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.396004
• LogD (pH = 7.4): 3.4137547
• Log P: 3.4139864
• Molar Refractivity: 119.0838 cm^3
• Polarizability: 48.320316 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