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

• ChemBase ID: 224939
• Molecular Formular: C23H28N2O5S
• Molecular Mass: 444.54382
• Monoisotopic Mass: 444.17189301
• SMILES: c12c(c(c(c(c1OC)C/C=C(/CCC(=O)Nc1nc(c(s1)C)C)\C)OC)C)COC2=O
• Canonical SMILES: COc1c(C/C=C(/CCC(=O)Nc2sc(c(n2)C)C)\C)c(OC)c2c(c1C)COC2=O
• InChI: InChI=1S/C23H28N2O5S/c1-12(8-10-18(26)25-23-24-14(3)15(4)31-23)7-9-16-20(28-5)13(2)17-11-30-22(27)19(17)21(16)29-6/h7H,8-11H2,1-6H3,(H,24,25,26)/b12-7+
• InChIKey: MVWKIEITVGCDOT-KPKJPENVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164280849
• PubChem CID: 52905492

CALCULATED PROPERTIES

• Acid pKa: 10.8737135
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.5780625
• LogD (pH = 7.4): 4.5779285
• Log P: 4.5780673
• Molar Refractivity: 122.3225 cm^3
• Polarizability: 45.608418 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