N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

• ChemBase ID: 678883
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: N1(C(=O)CC(C1)NC(=O)Cc1nonc1C)Cc1c(Cl)cccc1
• Canonical SMILES: O=C(Cc1nonc1C)NC1CC(=O)N(C1)Cc1ccccc1Cl
• InChI: InChI=1S/C16H17ClN4O3/c1-10-14(20-24-19-10)7-15(22)18-12-6-16(23)21(9-12)8-11-4-2-3-5-13(11)17/h2-5,12H,6-9H2,1H3,(H,18,22)
• InChIKey: CTJBCIXWPPNWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-2-(4-methyl-1,2,5-oxadiazol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.086004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7059588
• LogD (pH = 7.4): 0.7059587
• Log P: 0.70595884
• Molar Refractivity: 88.1928 cm^3
• Polarizability: 33.363354 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.89
• LOG S: -2.76
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5