methyl 2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]acetate

• ChemBase ID: 358484
• Molecular Formular: C16H16F3N3O4
• Molecular Mass: 371.3111496
• Monoisotopic Mass: 371.10929067
• SMILES: n1nc(oc1Cc1cc(C(F)(F)F)ccc1)CCC(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)CCc1nnc(o1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O4/c1-25-15(24)9-20-12(23)5-6-13-21-22-14(26-13)8-10-3-2-4-11(7-10)16(17,18)19/h2-4,7H,5-6,8-9H2,1H3,(H,20,23)
• InChIKey: OKILQEICICXKOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]acetate
• IUPAC Traditional name: methyl 2-[3-(5-{[3-(trifluoromethyl)phenyl]methyl}-1,3,4-oxadiazol-2-yl)propanamido]acetate
• Synonyms: methyl N-(3-{5-[3-(trifluoromethyl)benzyl]-1,3,4-oxadiazol-2-yl}propanoyl)glycinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7223215
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7784766
• LogD (pH = 7.4): 0.77845854
• Log P: 0.7784769
• Molar Refractivity: 85.0265 cm^3
• Polarizability: 31.199812 Å^3
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.1
• LOG S: -4.88
• Polar Surface Area: 94.32 Å^2
• Rotatable Bonds: 7