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

• ChemBase ID: 695105
• Molecular Formular: C13H15N3O3
• Molecular Mass: 261.2765
• Monoisotopic Mass: 261.11134136
• SMILES: n1c(onc1C)CN(Cc1c(C(=O)O)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1C(=O)O)Cc1onc(n1)C
• InChI: InChI=1S/C13H15N3O3/c1-9-14-12(19-15-9)8-16(2)7-10-5-3-4-6-11(10)13(17)18/h3-6H,7-8H2,1-2H3,(H,17,18)
• InChIKey: QAVYSRZTWRGMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3342416
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.89148444
• LogD (pH = 7.4): -1.5199945
• Log P: -0.8772136
• Molar Refractivity: 71.037 cm^3
• Polarizability: 26.208292 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.52
• LOG S: -2.4
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 5