methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(thiophen-2-yl)ethyl]amine

• ChemBase ID: 843407
• Molecular Formular: C19H19F3N2OS
• Molecular Mass: 380.4271696
• Monoisotopic Mass: 380.1170189
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN(C(c1sccc1)C)C
• Canonical SMILES: CN(C(c1cccs1)C)Cc1nc(oc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H19F3N2OS/c1-12(17-5-4-10-26-17)24(3)11-16-13(2)25-18(23-16)14-6-8-15(9-7-14)19(20,21)22/h4-10,12H,11H2,1-3H3
• InChIKey: FOBYHRYTAYOFII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(thiophen-2-yl)ethyl]amine
• IUPAC Traditional name: methyl({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)[1-(thiophen-2-yl)ethyl]amine
• Synonyms: N-methyl-N-({5-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl}methyl)-1-(2-thienyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0382414
• LogD (pH = 7.4): 4.701277
• Log P: 5.0941153
• Molar Refractivity: 106.9342 cm^3
• Polarizability: 36.48751 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.84
• LOG S: -5.3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 5