4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

• ChemBase ID: 523442
• Molecular Formular: C17H17F3N2O2S
• Molecular Mass: 370.3892896
• Monoisotopic Mass: 370.09628345
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N1CC(CC1)COC
• Canonical SMILES: COCC1CCN(C1)C(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H17F3N2O2S/c1-24-9-11-6-7-22(8-11)16(23)14-10-25-15(21-14)12-2-4-13(5-3-12)17(18,19)20/h2-5,10-11H,6-9H2,1H3
• InChIKey: UNBXRHZRSAWHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• IUPAC Traditional name: 4-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
• Synonyms: 4-{[3-(methoxymethyl)-1-pyrrolidinyl]carbonyl}-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2372746
• LogD (pH = 7.4): 3.237275
• Log P: 3.237275
• Molar Refractivity: 99.4352 cm^3
• Polarizability: 33.389324 Å^3
• Polar Surface Area: 42.43 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 0
• Log P: 2.29
• LOG S: -3.86
• Polar Surface Area: 42.43 Å^2