3-{2-[(4-chlorophenyl)methyl]-5-oxopyrrolidin-2-yl}-N-(3-methoxypropyl)propanamide

• ChemBase ID: 350798
• Molecular Formular: C18H25ClN2O3
• Molecular Mass: 352.8557
• Monoisotopic Mass: 352.15537035
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCCCOC)CCC1=O
• Canonical SMILES: COCCCNC(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2O3/c1-24-12-2-11-20-16(22)7-9-18(10-8-17(23)21-18)13-14-3-5-15(19)6-4-14/h3-6H,2,7-13H2,1H3,(H,20,22)(H,21,23)
• InChIKey: DACXNCANCJVKDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 1.4544802
• LogD (pH = 7.4): 1.4544802
• Log P: 1.4544804
• Molar Refractivity: 94.1569 cm^3
• Polarizability: 36.69639 Å^3
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 13.541593
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 1.92
• LOG S: -2.25
• Polar Surface Area: 67.43 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3