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

• ChemBase ID: 611347
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)onc(c1)CC
• Canonical SMILES: CCc1noc(c1)C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c1-2-14-9-16(25-21-14)18(24)20-15-10-17(23)22(11-15)7-6-12-4-3-5-13(19)8-12/h3-5,8-9,15H,2,6-7,10-11H2,1H3,(H,20,24)
• InChIKey: ITAGVWVQIXOJMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.577613
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.02484
• LogD (pH = 7.4): 2.0248158
• Log P: 2.0248413
• Molar Refractivity: 94.8442 cm^3
• Polarizability: 35.81716 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: 3.5
• LOG S: -4.51
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5