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

• ChemBase ID: 671359
• Molecular Formular: C14H14ClN5O
• Molecular Mass: 303.74686
• Monoisotopic Mass: 303.08868777
• SMILES: n1c([nH]c2c1cc(cc2)Cl)CCNC(=O)Cn1cncc1
• Canonical SMILES: O=C(Cn1cncc1)NCCc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C14H14ClN5O/c15-10-1-2-11-12(7-10)19-13(18-11)3-4-17-14(21)8-20-6-5-16-9-20/h1-2,5-7,9H,3-4,8H2,(H,17,21)(H,18,19)
• InChIKey: DZQPHRGDVCOLSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.703688
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.22215599
• LogD (pH = 7.4): 0.8363958
• Log P: 0.8981238
• Molar Refractivity: 79.0673 cm^3
• Polarizability: 31.499784 Å^3
• Polar Surface Area: 75.6 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: -2.3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 5