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

• ChemBase ID: 704616
• Molecular Formular: C13H17N3O3S
• Molecular Mass: 295.35738
• Monoisotopic Mass: 295.09906242
• SMILES: n1c(onc1CCC)CN(C(c1cscc1)C(=O)O)C
• Canonical SMILES: CCCc1noc(n1)CN(C(c1cscc1)C(=O)O)C
• InChI: InChI=1S/C13H17N3O3S/c1-3-4-10-14-11(19-15-10)7-16(2)12(13(17)18)9-5-6-20-8-9/h5-6,8,12H,3-4,7H2,1-2H3,(H,17,18)
• InChIKey: KKYDITAHIHHXBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 5.287577
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7743846
• LogD (pH = 7.4): -0.6398928
• Log P: 2.6379626
• Molar Refractivity: 75.9444 cm^3
• Polarizability: 28.626898 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.97
• LOG S: -5.96
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 7