2-{[ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl})amino]methyl}benzoic acid

• ChemBase ID: 551177
• Molecular Formular: C17H23N3O3
• Molecular Mass: 317.38282
• Monoisotopic Mass: 317.17394161
• SMILES: n1c(noc1CC(C)C)CN(Cc1c(C(=O)O)cccc1)CC
• Canonical SMILES: CCN(Cc1ccccc1C(=O)O)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H23N3O3/c1-4-20(10-13-7-5-6-8-14(13)17(21)22)11-15-18-16(23-19-15)9-12(2)3/h5-8,12H,4,9-11H2,1-3H3,(H,21,22)
• InChIKey: LXJCMRIRXJNNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3230195
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1012175
• LogD (pH = 7.4): 0.16394792
• Log P: 1.1514196
• Molar Refractivity: 89.5621 cm^3
• Polarizability: 33.5446 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -3.9
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 8