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

• ChemBase ID: 733292
• Molecular Formular: C16H21ClN2O3
• Molecular Mass: 324.80254
• Monoisotopic Mass: 324.12407022
• SMILES: N1(C(=O)CC(C1)NC(=O)CCOC)CCc1cc(Cl)ccc1
• Canonical SMILES: COCCC(=O)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C16H21ClN2O3/c1-22-8-6-15(20)18-14-10-16(21)19(11-14)7-5-12-3-2-4-13(17)9-12/h2-4,9,14H,5-8,10-11H2,1H3,(H,18,20)
• InChIKey: OWSASIKKQODXFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.786386
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1171056
• LogD (pH = 7.4): 1.1171056
• Log P: 1.1171056
• Molar Refractivity: 84.7886 cm^3
• Polarizability: 33.028965 Å^3
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -2.57
• Polar Surface Area: 58.64 Å^2
• Rotatable Bonds: 6