2-({4-butyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide

• ChemBase ID: 219258
• Molecular Formular: C23H26N2O5S
• Molecular Mass: 442.52794
• Monoisotopic Mass: 442.15624294
• SMILES: c12c(c(cc(=O)o2)CCCC)c(cc2c1CCC(O2)(C)C)OCC(=O)Nc1nccs1
• Canonical SMILES: CCCCc1cc(=O)oc2c1c(OCC(=O)Nc1nccs1)cc1c2CCC(O1)(C)C
• InChI: InChI=1S/C23H26N2O5S/c1-4-5-6-14-11-19(27)29-21-15-7-8-23(2,3)30-16(15)12-17(20(14)21)28-13-18(26)25-22-24-9-10-31-22/h9-12H,4-8,13H2,1-3H3,(H,24,25,26)
• InChIKey: APPJUGVYVLWXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({4-butyl-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide
• IUPAC Traditional name: 2-({4-butyl-8,8-dimethyl-2-oxo-9H,10H-pyrano[2,3-h]chromen-5-yl}oxy)-N-(1,3-thiazol-2-yl)acetamide

Database IDs

• PubChem SID: 164275168
• PubChem CID: 16409172

CALCULATED PROPERTIES

• Acid pKa: 10.474794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.538049
• LogD (pH = 7.4): 4.5377073
• Log P: 4.5380545
• Molar Refractivity: 118.5712 cm^3
• Polarizability: 45.13258 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds