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

• ChemBase ID: 539001
• Molecular Formular: C17H23N3O4
• Molecular Mass: 333.38222
• Monoisotopic Mass: 333.16885623
• SMILES: n1c(noc1C)CN(C(c1cc(c(c(c1)C)OC)C)C(=O)O)CC
• Canonical SMILES: CCN(C(c1cc(C)c(c(c1)C)OC)C(=O)O)Cc1noc(n1)C
• InChI: InChI=1S/C17H23N3O4/c1-6-20(9-14-18-12(4)24-19-14)15(17(21)22)13-7-10(2)16(23-5)11(3)8-13/h7-8,15H,6,9H2,1-5H3,(H,21,22)
• InChIKey: RKYHUGWZXGGABL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1515727
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.5712044
• LogD (pH = 7.4): -0.060423903
• Log P: 2.0733328
• Molar Refractivity: 90.9049 cm^3
• Polarizability: 34.127377 Å^3
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.39
• LOG S: -5.75
• Polar Surface Area: 88.69 Å^2
• Rotatable Bonds: 7