2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid

• ChemBase ID: 776176
• Molecular Formular: C17H22FN3O3
• Molecular Mass: 335.3732832
• Monoisotopic Mass: 335.1645198
• SMILES: N(C(c1cc(c(cc1)F)C)C(=O)O)(Cc1nnc(o1)CC)C(C)C
• Canonical SMILES: CCc1nnc(o1)CN(C(c1ccc(c(c1)C)F)C(=O)O)C(C)C
• InChI: InChI=1S/C17H22FN3O3/c1-5-14-19-20-15(24-14)9-21(10(2)3)16(17(22)23)12-6-7-13(18)11(4)8-12/h6-8,10,16H,5,9H2,1-4H3,(H,22,23)
• InChIKey: NVLUZNPUUTXMLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](propan-2-yl)amino}-2-(4-fluoro-3-methylphenyl)acetic acid
• IUPAC Traditional name: {[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](isopropyl)amino}(4-fluoro-3-methylphenyl)acetic acid
• Synonyms: [[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl](isopropyl)amino](4-fluoro-3-methylphenyl)acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.325446
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.99623203
• LogD (pH = 7.4): -0.3078327
• Log P: 1.1006669
• Molar Refractivity: 88.7884 cm^3
• Polarizability: 33.21869 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.91
• LOG S: -5.34
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7