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

• ChemBase ID: 220455
• Molecular Formular: C21H22N2O5S
• Molecular Mass: 414.47478
• Monoisotopic Mass: 414.12494281
• SMILES: c1(c2c(oc(=O)c1CC(=O)Nc1nccs1)c1c(OC(CC1)(C)C)cc2OC)C
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CC(=O)Nc1nccs1)c(=O)o2
• InChI: InChI=1S/C21H22N2O5S/c1-11-13(9-16(24)23-20-22-7-8-29-20)19(25)27-18-12-5-6-21(2,3)28-14(12)10-15(26-4)17(11)18/h7-8,10H,5-6,9H2,1-4H3,(H,22,23,24)
• InChIKey: VWBJRTRFNMCKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276365
• PubChem CID: 17572260

CALCULATED PROPERTIES

• Acid pKa: 10.344237
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2462356
• LogD (pH = 7.4): 3.2457595
• Log P: 3.2462425
• Molar Refractivity: 109.3071 cm^3
• Polarizability: 41.468094 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds