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

• ChemBase ID: 765166
• Molecular Formular: C17H23ClN2O2
• Molecular Mass: 322.82972
• Monoisotopic Mass: 322.14480567
• SMILES: N1(C(=O)CC(NC(=O)C(C)(C)C)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)CCN1CC(CC1=O)NC(=O)C(C)(C)C
• InChI: InChI=1S/C17H23ClN2O2/c1-17(2,3)16(22)19-14-10-15(21)20(11-14)8-7-12-5-4-6-13(18)9-12/h4-6,9,14H,7-8,10-11H2,1-3H3,(H,19,22)
• InChIKey: NWAJCASUSUVXQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8537507
• LogD (pH = 7.4): 2.853751
• Log P: 2.853751
• Molar Refractivity: 87.3382 cm^3
• Polarizability: 34.14605 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.63
• LOG S: -3.4
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 5