2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carboxamide

• ChemBase ID: 702489
• Molecular Formular: C18H15F3N2O2
• Molecular Mass: 348.3191096
• Monoisotopic Mass: 348.10856239
• SMILES: n1c(oc2c1cc(C(=O)NCC(F)(F)F)cc2)CCc1ccccc1
• Canonical SMILES: O=C(c1ccc2c(c1)nc(o2)CCc1ccccc1)NCC(F)(F)F
• InChI: InChI=1S/C18H15F3N2O2/c19-18(20,21)11-22-17(24)13-7-8-15-14(10-13)23-16(25-15)9-6-12-4-2-1-3-5-12/h1-5,7-8,10H,6,9,11H2,(H,22,24)
• InChIKey: SWFIARUTGMURNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carboxamide
• IUPAC Traditional name: 2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carboxamide
• Synonyms: 2-(2-phenylethyl)-N-(2,2,2-trifluoroethyl)-1,3-benzoxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.378283
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7512498
• LogD (pH = 7.4): 3.7512512
• Log P: 3.7512512
• Molar Refractivity: 85.9119 cm^3
• Polarizability: 32.666607 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: 4.2
• LOG S: -5.82
• Polar Surface Area: 55.13 Å^2
• Rotatable Bonds: 5