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

• ChemBase ID: 560243
• Molecular Formular: C17H19ClN4O2
• Molecular Mass: 346.81136
• Monoisotopic Mass: 346.11965355
• SMILES: N1(C(=O)CC(NC(=O)Cn2cncc2)C1)CCc1cc(Cl)ccc1
• Canonical SMILES: O=C(Cn1cncc1)NC1CC(=O)N(C1)CCc1cccc(c1)Cl
• InChI: InChI=1S/C17H19ClN4O2/c18-14-3-1-2-13(8-14)4-6-22-10-15(9-17(22)24)20-16(23)11-21-7-5-19-12-21/h1-3,5,7-8,12,15H,4,6,9-11H2,(H,20,23)
• InChIKey: YCYYNNCOUHQXKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.43981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.31017697
• LogD (pH = 7.4): 0.7746108
• Log P: 0.8339953
• Molar Refractivity: 90.9862 cm^3
• Polarizability: 35.06032 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -3.08
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6