2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one

• ChemBase ID: 525268
• Molecular Formular: C11H13F3N2O2S
• Molecular Mass: 294.2933296
• Monoisotopic Mass: 294.06498333
• SMILES: C(C1CN(C(=O)Cc2nc(sc2)C)CCO1)(F)(F)F
• Canonical SMILES: O=C(N1CCOC(C1)C(F)(F)F)Cc1csc(n1)C
• InChI: InChI=1S/C11H13F3N2O2S/c1-7-15-8(6-19-7)4-10(17)16-2-3-18-9(5-16)11(12,13)14/h6,9H,2-5H2,1H3
• InChIKey: UURWFVSOQRHPHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethan-1-one
• IUPAC Traditional name: 2-(2-methyl-1,3-thiazol-4-yl)-1-[2-(trifluoromethyl)morpholin-4-yl]ethanone
• Synonyms: 4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.214117
• LogD (pH = 7.4): 1.2154572
• Log P: 1.2154744
• Molar Refractivity: 62.4531 cm^3
• Polarizability: 23.543667 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.38
• LOG S: -2.52
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 3