N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

• ChemBase ID: 318258
• Molecular Formular: C14H13N3O4S
• Molecular Mass: 319.33572
• Monoisotopic Mass: 319.06267691
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCc1cc(on1)c1occc1
• Canonical SMILES: COc1nc(c(s1)C(=O)NCc1noc(c1)c1ccco1)C
• InChI: InChI=1S/C14H13N3O4S/c1-8-12(22-14(16-8)19-2)13(18)15-7-9-6-11(21-17-9)10-4-3-5-20-10/h3-6H,7H2,1-2H3,(H,15,18)
• InChIKey: HKYHRMRTEDETOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-{[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-{[5-(2-furyl)isoxazol-3-yl]methyl}-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.088963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2947067
• LogD (pH = 7.4): 1.294706
• Log P: 1.2947068
• Molar Refractivity: 78.4906 cm^3
• Polarizability: 30.597666 Å^3
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.48
• LOG S: -2.79
• Polar Surface Area: 90.39 Å^2
• Rotatable Bonds: 5