N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 613352
• Molecular Formular: C18H24ClN5O2
• Molecular Mass: 377.86846
• Monoisotopic Mass: 377.16185271
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)CC1N(C(C)C)CCNC1=O
• Canonical SMILES: O=C(CC1C(=O)NCCN1C(C)C)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C18H24ClN5O2/c1-11(2)24-8-7-21-18(26)15(24)10-17(25)20-6-5-16-22-13-4-3-12(19)9-14(13)23-16/h3-4,9,11,15H,5-8,10H2,1-2H3,(H,20,25)(H,21,26)(H,22,23)
• InChIKey: MVGZAEKFPBYGNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703286
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8010698
• LogD (pH = 7.4): 0.77702147
• Log P: 0.9553852
• Molar Refractivity: 99.5925 cm^3
• Polarizability: 39.991196 Å^3
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.64
• LOG S: -2.5
• Polar Surface Area: 90.12 Å^2
• Rotatable Bonds: 6