N-(1,2-oxazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 448009
• Molecular Formular: C15H10F3N3O2S
• Molecular Mass: 353.3190096
• Monoisotopic Mass: 353.04458224
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)NCc1oncc1
• Canonical SMILES: O=C(c1csc(n1)c1ccc(cc1)C(F)(F)F)NCc1ccno1
• InChI: InChI=1S/C15H10F3N3O2S/c16-15(17,18)10-3-1-9(2-4-10)14-21-12(8-24-14)13(22)19-7-11-5-6-20-23-11/h1-6,8H,7H2,(H,19,22)
• InChIKey: QNRCSTMYHACXKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,2-oxazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-(1,2-oxazol-5-ylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• Synonyms: N-(5-isoxazolylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.528392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.003843
• LogD (pH = 7.4): 3.0038435
• Log P: 3.0038435
• Molar Refractivity: 91.8769 cm^3
• Polarizability: 29.916494 Å^3
• Polar Surface Area: 68.02 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: 2.8
• LOG S: -4.17
• Polar Surface Area: 68.02 Å^2
• Rotatable Bonds: 5