N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}quinoxaline-5-carboxamide

• ChemBase ID: 695575
• Molecular Formular: C20H17ClN4O2
• Molecular Mass: 380.82758
• Monoisotopic Mass: 380.10400348
• SMILES: N1(C(=O)CC(NC(=O)c2c3nccnc3ccc2)C1)Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1Cl)NC(=O)c1cccc2c1nccn2
• InChI: InChI=1S/C20H17ClN4O2/c21-16-6-2-1-4-13(16)11-25-12-14(10-18(25)26)24-20(27)15-5-3-7-17-19(15)23-9-8-22-17/h1-9,14H,10-12H2,(H,24,27)
• InChIKey: HDJLHNVGFKGIHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}quinoxaline-5-carboxamide
• IUPAC Traditional name: N-{1-[(2-chlorophenyl)methyl]-5-oxopyrrolidin-3-yl}quinoxaline-5-carboxamide
• Synonyms: N-[1-(2-chlorobenzyl)-5-oxo-3-pyrrolidinyl]-5-quinoxalinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.636572
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9455564
• LogD (pH = 7.4): 1.9455601
• Log P: 1.9455602
• Molar Refractivity: 100.9437 cm^3
• Polarizability: 40.04085 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.33
• LOG S: -4.21
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 4