N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide

• ChemBase ID: 451464
• Molecular Formular: C21H24F3N3O3
• Molecular Mass: 423.4287696
• Monoisotopic Mass: 423.1769763
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(O)(CC=C)CC=C
• Canonical SMILES: C=CCC(CNC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F)(CC=C)O
• InChI: InChI=1S/C21H24F3N3O3/c1-3-10-20(29,11-4-2)14-25-17(28)8-9-18-26-27-19(30-18)13-15-6-5-7-16(12-15)21(22,23)24/h3-7,12,29H,1-2,8-11,13-14H2,(H,25,28)
• InChIKey: HYAHIFXCOGXYII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• IUPAC Traditional name: N-[2-hydroxy-2-(prop-2-en-1-yl)pent-4-en-1-yl]-3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamide
• Synonyms: N-(2-allyl-2-hydroxy-4-penten-1-yl)-3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.202001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4878552
• LogD (pH = 7.4): 2.4878552
• Log P: 2.4878554
• Molar Refractivity: 107.8603 cm^3
• Polarizability: 39.50886 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.34
• LOG S: -5.93
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 11