N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-pentanamidobenzamide

• ChemBase ID: 645981
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: c1(nc2c(n1CC)cccc2)CCNC(=O)c1ccc(NC(=O)CCCC)cc1
• Canonical SMILES: CCCCC(=O)Nc1ccc(cc1)C(=O)NCCc1nc2c(n1CC)cccc2
• InChI: InChI=1S/C23H28N4O2/c1-3-5-10-22(28)25-18-13-11-17(12-14-18)23(29)24-16-15-21-26-19-8-6-7-9-20(19)27(21)4-2/h6-9,11-14H,3-5,10,15-16H2,1-2H3,(H,24,29)(H,25,28)
• InChIKey: HMIVFAJWDXBLJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-1H-1,3-benzodiazol-2-yl)ethyl]-4-pentanamidobenzamide
• IUPAC Traditional name: N-[2-(1-ethyl-1,3-benzodiazol-2-yl)ethyl]-4-pentanamidobenzamide
• Synonyms: N-[2-(1-ethyl-1H-benzimidazol-2-yl)ethyl]-4-(pentanoylamino)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590165
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.609254
• LogD (pH = 7.4): 3.7737358
• Log P: 3.7763402
• Molar Refractivity: 115.9198 cm^3
• Polarizability: 44.76612 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.6
• LOG S: -5.13
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 9