3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide

• ChemBase ID: 384396
• Molecular Formular: C18H20ClN3O3
• Molecular Mass: 361.8227
• Monoisotopic Mass: 361.1193192
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCc2nocc2)CCC1=O
• Canonical SMILES: O=C(NCc1ccon1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H20ClN3O3/c19-14-3-1-13(2-4-14)11-18(9-6-17(24)21-18)8-5-16(23)20-12-15-7-10-25-22-15/h1-4,7,10H,5-6,8-9,11-12H2,(H,20,23)(H,21,24)
• InChIKey: NHFLEYYROGQQHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• IUPAC Traditional name: 3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(1,2-oxazol-3-ylmethyl)propanamide
• Synonyms: 3-[2-(4-chlorobenzyl)-5-oxo-2-pyrrolidinyl]-N-(3-isoxazolylmethyl)propanamide

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.6119864
• LogD (pH = 7.4): 1.6119858
• Log P: 1.6119866
• Molar Refractivity: 93.7804 cm^3
• Polarizability: 36.08947 Å^3
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.063464
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.3
• LOG S: -2.26
• Polar Surface Area: 84.23 Å^2
• Rotatable Bonds: 7
• H Acceptors: 4