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

• ChemBase ID: 499750
• Molecular Formular: C16H18ClN5O
• Molecular Mass: 331.80002
• Monoisotopic Mass: 331.1199879
• SMILES: c1(nc2c([nH]1)ccc(c2)Cl)CC(=O)NCc1n(ccn1)CCC
• Canonical SMILES: CCCn1ccnc1CNC(=O)Cc1nc2c([nH]1)ccc(c2)Cl
• InChI: InChI=1S/C16H18ClN5O/c1-2-6-22-7-5-18-15(22)10-19-16(23)9-14-20-12-4-3-11(17)8-13(12)21-14/h3-5,7-8H,2,6,9-10H2,1H3,(H,19,23)(H,20,21)
• InChIKey: SPWMMMTXPPMCBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.520878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4325813
• LogD (pH = 7.4): 2.0590994
• Log P: 2.0777512
• Molar Refractivity: 88.3407 cm^3
• Polarizability: 35.095577 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.96
• LOG S: -3.29
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 6