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

• ChemBase ID: 367067
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-2-15-17(20-11-25-15)18(24)21-14-9-16(23)22(10-14)7-6-12-4-3-5-13(19)8-12/h3-5,8,11,14H,2,6-7,9-10H2,1H3,(H,21,24)
• InChIKey: WSWXKFBYAWETTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.308981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9582143
• LogD (pH = 7.4): 1.9582143
• Log P: 1.9582143
• Molar Refractivity: 94.3174 cm^3
• Polarizability: 35.816628 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.15
• LOG S: -3.87
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5