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

• ChemBase ID: 388827
• Molecular Formular: C17H18ClN3O3
• Molecular Mass: 347.79612
• Monoisotopic Mass: 347.10366913
• SMILES: c1(noc(c1)C(C)C)C(=O)NC1CC(=O)N(c2cc(Cl)ccc2)C1
• Canonical SMILES: Clc1cccc(c1)N1CC(CC1=O)NC(=O)c1noc(c1)C(C)C
• InChI: InChI=1S/C17H18ClN3O3/c1-10(2)15-8-14(20-24-15)17(23)19-12-7-16(22)21(9-12)13-5-3-4-11(18)6-13/h3-6,8,10,12H,7,9H2,1-2H3,(H,19,23)
• InChIKey: NRMWCVOWKFMJQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.497382
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3906653
• LogD (pH = 7.4): 2.3906622
• Log P: 2.3906653
• Molar Refractivity: 89.9316 cm^3
• Polarizability: 33.981056 Å^3
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.8
• LOG S: -3.27
• Polar Surface Area: 75.44 Å^2
• Rotatable Bonds: 4