6-methoxy-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

• ChemBase ID: 321365
• Molecular Formular: C16H16N2O3S
• Molecular Mass: 316.37484
• Monoisotopic Mass: 316.08816338
• SMILES: c1(oc2c(c1C)ccc(c2)OC)C(=O)NCCc1nccs1
• Canonical SMILES: COc1ccc2c(c1)oc(c2C)C(=O)NCCc1nccs1
• InChI: InChI=1S/C16H16N2O3S/c1-10-12-4-3-11(20-2)9-13(12)21-15(10)16(19)18-6-5-14-17-7-8-22-14/h3-4,7-9H,5-6H2,1-2H3,(H,18,19)
• InChIKey: KJHIGTLKBAWGGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• IUPAC Traditional name: 6-methoxy-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide
• Synonyms: 6-methoxy-3-methyl-N-[2-(1,3-thiazol-2-yl)ethyl]-1-benzofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.110361
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1754975
• LogD (pH = 7.4): 2.175877
• Log P: 2.1758819
• Molar Refractivity: 84.1035 cm^3
• Polarizability: 32.88919 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.21
• LOG S: -4.25
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 5