2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide

• ChemBase ID: 570532
• Molecular Formular: C13H14N2O4S
• Molecular Mass: 294.32626
• Monoisotopic Mass: 294.06742794
• SMILES: c1(nc(sc1)c1cc(c(c(c1)OC)OC)OC)C(=O)N
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1scc(n1)C(=O)N
• InChI: InChI=1S/C13H14N2O4S/c1-17-9-4-7(5-10(18-2)11(9)19-3)13-15-8(6-20-13)12(14)16/h4-6H,1-3H3,(H2,14,16)
• InChIKey: VZEJSYKXGQLPRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide
• Synonyms: 2-(3,4,5-trimethoxyphenyl)-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3782425
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4202853
• LogD (pH = 7.4): 1.4202857
• Log P: 1.4202857
• Molar Refractivity: 84.464 cm^3
• Polarizability: 28.852049 Å^3
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.95
• LOG S: -3.01
• Polar Surface Area: 83.67 Å^2
• Rotatable Bonds: 5