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

• ChemBase ID: 652461
• Molecular Formular: C16H17F3N2OS
• Molecular Mass: 342.3791896
• Monoisotopic Mass: 342.10136883
• SMILES: n1c(c(oc1c1ccc(C(F)(F)F)cc1)C)CN1CCSCC1
• Canonical SMILES: Cc1oc(nc1CN1CCSCC1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2OS/c1-11-14(10-21-6-8-23-9-7-21)20-15(22-11)12-2-4-13(5-3-12)16(17,18)19/h2-5H,6-10H2,1H3
• InChIKey: CGEMOWCFIUNUNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8635396
• LogD (pH = 7.4): 3.247173
• Log P: 3.4013448
• Molar Refractivity: 96.373 cm^3
• Polarizability: 32.42968 Å^3
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -4.21
• Polar Surface Area: 29.27 Å^2
• Rotatable Bonds: 3