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

• ChemBase ID: 694611
• Molecular Formular: C16H18FN3O3
• Molecular Mass: 319.3308232
• Monoisotopic Mass: 319.13321967
• SMILES: n1c(noc1C1CC1)CN(C(c1cc(c(cc1)F)C)C(=O)O)C
• Canonical SMILES: CN(C(c1ccc(c(c1)C)F)C(=O)O)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C16H18FN3O3/c1-9-7-11(5-6-12(9)17)14(16(21)22)20(2)8-13-18-15(23-19-13)10-3-4-10/h5-7,10,14H,3-4,8H2,1-2H3,(H,21,22)
• InChIKey: GVPAIOOXTDLODA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0021896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.7745283
• LogD (pH = 7.4): 0.097625494
• Log P: 2.5462892
• Molar Refractivity: 82.2675 cm^3
• Polarizability: 30.681923 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.03
• LOG S: -5.34
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 6