N-{1-[2-(3-chlorophenyl)ethyl]-5-oxopyrrolidin-3-yl}-4-methyl-1,2,5-oxadiazole-3-carboxamide

• ChemBase ID: 446683
• Molecular Formular: C16H17ClN4O3
• Molecular Mass: 348.78418
• Monoisotopic Mass: 348.0989181
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)nonc1C
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)c1nonc1C
• InChI: InChI=1S/C16H17ClN4O3/c1-10-15(20-24-19-10)16(23)18-13-8-14(22)21(9-13)6-5-11-3-2-4-12(17)7-11/h2-4,7,13H,5-6,8-9H2,1H3,(H,18,23)
• InChIKey: KXXRQRPBAWINDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.8084
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0144545
• LogD (pH = 7.4): 1.0144396
• Log P: 1.0144546
• Molar Refractivity: 88.8964 cm^3
• Polarizability: 33.169807 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: 3.31
• LOG S: -3.53
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 5