1-tert-butyl-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 517718
• Molecular Formular: C18H23ClN4O2
• Molecular Mass: 362.85382
• Monoisotopic Mass: 362.15095368
• SMILES: N1(C(=O)CC(C1)C(=O)NCCc1nc2c([nH]1)ccc(c2)Cl)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H23ClN4O2/c1-18(2,3)23-10-11(8-16(23)24)17(25)20-7-6-15-21-13-5-4-12(19)9-14(13)22-15/h4-5,9,11H,6-8,10H2,1-3H3,(H,20,25)(H,21,22)
• InChIKey: HYPDYMURTSWLSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: 1-tert-butyl-N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-5-oxopyrrolidine-3-carboxamide
• Synonyms: 1-tert-butyl-N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-5-oxo-3-pyrrolidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.704347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2662176
• LogD (pH = 7.4): 1.4160233
• Log P: 1.418367
• Molar Refractivity: 96.1193 cm^3
• Polarizability: 38.462513 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.49
• LOG S: -3.12
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 5