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

• ChemBase ID: 537929
• Molecular Formular: C16H18N4O4
• Molecular Mass: 330.33852
• Monoisotopic Mass: 330.13280508
• SMILES: n1c(noc1CN1CC(NC(=O)C)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1onc(n1)c1ccc(cc1)C(=O)O
• InChI: InChI=1S/C16H18N4O4/c1-10(21)17-13-6-7-20(8-13)9-14-18-15(19-24-14)11-2-4-12(5-3-11)16(22)23/h2-5,13H,6-9H2,1H3,(H,17,21)(H,22,23)
• InChIKey: IKFUSEBYTBPBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6894076
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.8144646
• LogD (pH = 7.4): -2.379996
• Log P: -1.8103449
• Molar Refractivity: 97.1713 cm^3
• Polarizability: 32.998226 Å^3
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.63
• LOG S: -3.0
• Polar Surface Area: 108.56 Å^2
• Rotatable Bonds: 5