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

• ChemBase ID: 576479
• Molecular Formular: C19H14F3N5O2
• Molecular Mass: 401.3419696
• Monoisotopic Mass: 401.10995937
• SMILES: n1c(oc2c1cc(C(=O)NC(c1ncn[nH]1)C)cc2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)c1ccc(cc1)C(F)(F)F)NC(c1ncn[nH]1)C
• InChI: InChI=1S/C19H14F3N5O2/c1-10(16-23-9-24-27-16)25-17(28)12-4-7-15-14(8-12)26-18(29-15)11-2-5-13(6-3-11)19(20,21)22/h2-10H,1H3,(H,25,28)(H,23,24,27)
• InChIKey: CRZNRTQCBGRAAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.223396
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.280009
• LogD (pH = 7.4): 3.2216947
• Log P: 3.2808688
• Molar Refractivity: 109.0685 cm^3
• Polarizability: 37.199715 Å^3
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.54
• LOG S: -6.15
• Polar Surface Area: 96.7 Å^2
• Rotatable Bonds: 4