N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methoxyacetamide

• ChemBase ID: 439977
• Molecular Formular: C12H14ClN3O2
• Molecular Mass: 267.71146
• Monoisotopic Mass: 267.07745438
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)COC
• Canonical SMILES: COCC(=O)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C12H14ClN3O2/c1-18-7-12(17)14-5-4-11-15-9-3-2-8(13)6-10(9)16-11/h2-3,6H,4-5,7H2,1H3,(H,14,17)(H,15,16)
• InChIKey: WYNUWYWMFFVELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methoxyacetamide
• IUPAC Traditional name: N-[2-(5-chloro-1H-1,3-benzodiazol-2-yl)ethyl]-2-methoxyacetamide
• Synonyms: N-[2-(5-chloro-1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.7035475
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.79207206
• LogD (pH = 7.4): 0.9418776
• Log P: 0.9442214
• Molar Refractivity: 68.1703 cm^3
• Polarizability: 27.630016 Å^3
• Polar Surface Area: 67.01 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: 1.04
• LOG S: -2.6
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 4