N-(2-hydroxyethyl)-N-(propan-2-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase ID: 471886
• Molecular Formular: C18H22F3N3O3
• Molecular Mass: 385.3807896
• Monoisotopic Mass: 385.16132624
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)N(C(C)C)CCO
• Canonical SMILES: OCCN(C(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C18H22F3N3O3/c1-12(2)24(8-9-25)17(26)7-6-15-22-23-16(27-15)11-13-4-3-5-14(10-13)18(19,20)21/h3-5,10,12,25H,6-9,11H2,1-2H3
• InChIKey: XIOGZPJTHQRORJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-hydroxyethyl)-N-(propan-2-yl)-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-(2-hydroxyethyl)-N-isopropyl-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-(2-hydroxyethyl)-N-isopropyl-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.573703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4615564
• LogD (pH = 7.4): 1.4615566
• Log P: 1.4615566
• Molar Refractivity: 94.5292 cm^3
• Polarizability: 34.566906 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.72
• LOG S: -4.66
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7