N-[2-(methylsulfanyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 861558
• Molecular Formular: C18H15F3N2O2S
• Molecular Mass: 380.3841096
• Monoisotopic Mass: 380.08063339
• SMILES: n1c(oc2c1cc(C(=O)NCCSC)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: CSCCNC(=O)c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C18H15F3N2O2S/c1-26-9-8-22-16(24)12-4-7-15-14(10-12)23-17(25-15)11-2-5-13(6-3-11)18(19,20)21/h2-7,10H,8-9H2,1H3,(H,22,24)
• InChIKey: HMEXDIMWDUPDFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(methylsulfanyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: N-[2-(methylsulfanyl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide
• Synonyms: N-[2-(methylthio)ethyl]-2-[4-(trifluoromethyl)phenyl]-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.487455
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.089169
• LogD (pH = 7.4): 4.0891695
• Log P: 4.0891695
• Molar Refractivity: 104.8994 cm^3
• Polarizability: 36.505875 Å^3
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.51
• LOG S: -6.85
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 4