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

• ChemBase ID: 321417
• Molecular Formular: C16H21N3O5
• Molecular Mass: 335.35504
• Monoisotopic Mass: 335.14812079
• SMILES: n1c(onc1COC)CN(Cc1c(OCC(=O)O)cccc1)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccccc1OCC(=O)O)CC
• InChI: InChI=1S/C16H21N3O5/c1-3-19(9-15-17-14(10-22-2)18-24-15)8-12-6-4-5-7-13(12)23-11-16(20)21/h4-7H,3,8-11H2,1-2H3,(H,20,21)
• InChIKey: SSKIVCIRXJPFKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7289193
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7540978
• LogD (pH = 7.4): -1.7151704
• Log P: -0.70359385
• Molar Refractivity: 87.5306 cm^3
• Polarizability: 33.247715 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 1
• Log P: 0.61
• LOG S: -4.24
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 10