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

• ChemBase ID: 497726
• Molecular Formular: C18H18F3N3OS
• Molecular Mass: 381.4152296
• Monoisotopic Mass: 381.11226787
• SMILES: n1c(c(oc1c1cc(C(F)(F)F)ccc1)C)CN(C(c1nccs1)C)C
• Canonical SMILES: CN(C(c1nccs1)C)Cc1nc(oc1C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H18F3N3OS/c1-11(17-22-7-8-26-17)24(3)10-15-12(2)25-16(23-15)13-5-4-6-14(9-13)18(19,20)21/h4-9,11H,10H2,1-3H3
• InChIKey: OJIGVYPHHHLYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5132868
• LogD (pH = 7.4): 4.051567
• Log P: 4.0653825
• Molar Refractivity: 104.6548 cm^3
• Polarizability: 35.6668 Å^3
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -4.14
• Polar Surface Area: 42.16 Å^2
• Rotatable Bonds: 5