2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

• ChemBase ID: 571243
• Molecular Formular: C15H12F3N3O3S
• Molecular Mass: 371.3342896
• Monoisotopic Mass: 371.05514692
• SMILES: c1(nc(oc1)COc1cc2nc(sc2cc1)C)C(=O)NCC(F)(F)F
• Canonical SMILES: Cc1sc2c(n1)cc(cc2)OCc1occ(n1)C(=O)NCC(F)(F)F
• InChI: InChI=1S/C15H12F3N3O3S/c1-8-20-10-4-9(2-3-12(10)25-8)23-6-13-21-11(5-24-13)14(22)19-7-15(16,17)18/h2-5H,6-7H2,1H3,(H,19,22)
• InChIKey: KQMMNDRQLYQOAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• IUPAC Traditional name: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide
• Synonyms: 2-{[(2-methyl-1,3-benzothiazol-5-yl)oxy]methyl}-N-(2,2,2-trifluoroethyl)-1,3-oxazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.104835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2304902
• LogD (pH = 7.4): 2.2336116
• Log P: 2.233659
• Molar Refractivity: 81.7348 cm^3
• Polarizability: 31.47222 Å^3
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.42
• LOG S: -5.25
• Polar Surface Area: 77.25 Å^2
• Rotatable Bonds: 5