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

• ChemBase ID: 217717
• Molecular Formular: C25H22N2O5S
• Molecular Mass: 462.51758
• Monoisotopic Mass: 462.12494281
• SMILES: c12c(cc(=O)oc1c1c(cc2OCC(=O)Nc2nccs2)OC(CC1)(C)C)c1ccccc1
• Canonical SMILES: O=C(Nc1nccs1)COc1cc2OC(C)(C)CCc2c2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C25H22N2O5S/c1-25(2)9-8-16-18(32-25)13-19(30-14-20(28)27-24-26-10-11-33-24)22-17(12-21(29)31-23(16)22)15-6-4-3-5-7-15/h3-7,10-13H,8-9,14H2,1-2H3,(H,26,27,28)
• InChIKey: SGJXVZQMGMDVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164273627
• PubChem CID: 16407714

CALCULATED PROPERTIES

• Acid pKa: 10.474793
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.338147
• LogD (pH = 7.4): 4.3378053
• Log P: 4.3381524
• Molar Refractivity: 134.0389 cm^3
• Polarizability: 47.332745 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds