4-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}quinolin-2-ol

• ChemBase ID: 523006
• Molecular Formular: C15H15F3N2O4S
• Molecular Mass: 376.3508096
• Monoisotopic Mass: 376.07046263
• SMILES: S(=O)(=O)(N1CC(C(F)(F)F)OCC1)c1cc2c(nc(cc2C)O)cc1
• Canonical SMILES: Oc1cc(C)c2c(n1)ccc(c2)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C15H15F3N2O4S/c1-9-6-14(21)19-12-3-2-10(7-11(9)12)25(22,23)20-4-5-24-13(8-20)15(16,17)18/h2-3,6-7,13H,4-5,8H2,1H3,(H,19,21)
• InChIKey: SCVZHGRJBYMMJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}quinolin-2-ol
• IUPAC Traditional name: 4-methyl-6-[2-(trifluoromethyl)morpholin-4-ylsulfonyl]quinolin-2-ol
• Synonyms: 4-methyl-6-{[2-(trifluoromethyl)morpholin-4-yl]sulfonyl}quinolin-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.201934
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.784755
• LogD (pH = 7.4): 2.7848897
• Log P: 2.7849598
• Molar Refractivity: 83.461 cm^3
• Polarizability: 33.140034 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.84
• LOG S: -4.37
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 2