2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(pyridin-4-yl)propyl]acetamide

• ChemBase ID: 745715
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)NC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C17H17ClN4O/c1-2-13(11-5-7-19-8-6-11)22-17(23)10-16-20-14-4-3-12(18)9-15(14)21-16/h3-9,13H,2,10H2,1H3,(H,20,21)(H,22,23)
• InChIKey: BMSDGWGOMMCKEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(pyridin-4-yl)propyl]acetamide
• IUPAC Traditional name: 2-(5-chloro-1H-1,3-benzodiazol-2-yl)-N-[1-(pyridin-4-yl)propyl]acetamide
• Synonyms: 2-(5-chloro-1H-benzimidazol-2-yl)-N-(1-pyridin-4-ylpropyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.524089
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5245466
• LogD (pH = 7.4): 2.7380245
• Log P: 2.7414734
• Molar Refractivity: 88.6755 cm^3
• Polarizability: 35.61449 Å^3
• Polar Surface Area: 70.67 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: 2.1
• LOG S: -2.09
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5