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

• ChemBase ID: 703579
• Molecular Formular: C15H19N3O5
• Molecular Mass: 321.32846
• Monoisotopic Mass: 321.13247072
• SMILES: n1c(onc1COC)CN(Cc1cc(C(=O)O)c(cc1)O)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1ccc(c(c1)C(=O)O)O)CC
• InChI: InChI=1S/C15H19N3O5/c1-3-18(8-14-16-13(9-22-2)17-23-14)7-10-4-5-12(19)11(6-10)15(20)21/h4-6,19H,3,7-9H2,1-2H3,(H,20,21)
• InChIKey: FDUGQBANXYAHQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3871138
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.7174206
• LogD (pH = 7.4): -1.2089026
• Log P: -0.6993273
• Molar Refractivity: 84.2199 cm^3
• Polarizability: 31.32657 Å^3
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 1.45
• LOG S: -2.2
• Polar Surface Area: 108.92 Å^2
• Rotatable Bonds: 8