2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide

• ChemBase ID: 214165
• Molecular Formular: C22H18N2O5
• Molecular Mass: 390.38872
• Monoisotopic Mass: 390.12157169
• SMILES: c1(c(c2c(oc1=O)cc1c(c2)c(co1)C)C)CC(=O)Nc1c(C(=O)N)cccc1
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1C)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C22H18N2O5/c1-11-10-28-18-9-19-15(7-14(11)18)12(2)16(22(27)29-19)8-20(25)24-17-6-4-3-5-13(17)21(23)26/h3-7,9-10H,8H2,1-2H3,(H2,23,26)(H,24,25)
• InChIKey: OFKSYGBXGPINCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{3,5-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)benzamide
• IUPAC Traditional name: 2-(2-{3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}acetamido)benzamide

Database IDs

• PubChem SID: 164270075
• PubChem CID: 4869567

CALCULATED PROPERTIES

• Acid pKa: 10.910212
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2101169
• LogD (pH = 7.4): 3.209985
• Log P: 3.2101185
• Molar Refractivity: 107.6921 cm^3
• Polarizability: 40.990967 Å^3
• Polar Surface Area: 111.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds