(4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)hex-4-enamide

• ChemBase ID: 224916
• Molecular Formular: C22H26N2O5S
• Molecular Mass: 430.51724
• Monoisotopic Mass: 430.15624294
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1ncc(s1)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2ncc(s2)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C22H26N2O5S/c1-12(7-9-17(25)24-22-23-10-13(2)30-22)6-8-15-19(27-4)14(3)16-11-29-21(26)18(16)20(15)28-5/h6,10H,7-9,11H2,1-5H3,(H,23,24,25)/b12-6+
• InChIKey: CRMOCLFLAFPELQ-WUXMJOGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1,3-dihydro-2-benzofuran-5-yl)-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)hex-4-enamide
• IUPAC Traditional name: (4E)-6-(4,6-dimethoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methyl-N-(5-methyl-1,3-thiazol-2-yl)hex-4-enamide

Database IDs

• PubChem SID: 164280826
• PubChem CID: 52905459

CALCULATED PROPERTIES

• Acid pKa: 10.873957
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.446691
• LogD (pH = 7.4): 4.4465585
• Log P: 4.4466968
• Molar Refractivity: 117.731 cm^3
• Polarizability: 43.856384 Å^3
• Polar Surface Area: 86.75 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds