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

• ChemBase ID: 219277
• Molecular Formular: C23H26N2O5S
• Molecular Mass: 442.52794
• Monoisotopic Mass: 442.15624294
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)Nc1nc(cs1)C)C)c(cc1c2CCC(O1)(C)C)OC
• Canonical SMILES: COc1cc2OC(C)(C)CCc2c2c1c(C)c(CCC(=O)Nc1scc(n1)C)c(=O)o2
• InChI: InChI=1S/C23H26N2O5S/c1-12-11-31-22(24-12)25-18(26)7-6-14-13(2)19-17(28-5)10-16-15(20(19)29-21(14)27)8-9-23(3,4)30-16/h10-11H,6-9H2,1-5H3,(H,24,25,26)
• InChIKey: VJKSBPXTLGZOSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275187
• PubChem CID: 16409190

CALCULATED PROPERTIES

• Acid pKa: 10.780517
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.8221786
• LogD (pH = 7.4): 3.8220096
• Log P: 3.8221815
• Molar Refractivity: 118.4996 cm^3
• Polarizability: 45.051476 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