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

• ChemBase ID: 541072
• Molecular Formular: C19H22ClN3O3
• Molecular Mass: 375.84928
• Monoisotopic Mass: 375.13496926
• SMILES: c1(C(=O)NC2CC(=O)N(C2)CCc2cc(Cl)ccc2)c(onc1CC)C
• Canonical SMILES: CCc1noc(c1C(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl)C
• InChI: InChI=1S/C19H22ClN3O3/c1-3-16-18(12(2)26-22-16)19(25)21-15-10-17(24)23(11-15)8-7-13-5-4-6-14(20)9-13/h4-6,9,15H,3,7-8,10-11H2,1-2H3,(H,21,25)
• InChIKey: MIETUSANTOEBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.413842
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3043945
• LogD (pH = 7.4): 2.3044012
• Log P: 2.3044016
• Molar Refractivity: 100.1164 cm^3
• Polarizability: 37.5702 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: 3.09
• LOG S: -4.54
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 5