N-[1-ethyl-2-(2-fluorophenyl)-5-(4-propylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide

• ChemBase ID: 327260
• Molecular Formular: C25H30FN5O2
• Molecular Mass: 451.5364032
• Monoisotopic Mass: 451.23835345
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCN(CC1)CCC)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCCN1CCN(CC1)C(=O)c1cc(NC(=O)C)c2c(c1)nc(n2CC)c1ccccc1F
• InChI: InChI=1S/C25H30FN5O2/c1-4-10-29-11-13-30(14-12-29)25(33)18-15-21(27-17(3)32)23-22(16-18)28-24(31(23)5-2)19-8-6-7-9-20(19)26/h6-9,15-16H,4-5,10-14H2,1-3H3,(H,27,32)
• InChIKey: AVGJSXYNZQIQBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-ethyl-2-(2-fluorophenyl)-5-(4-propylpiperazine-1-carbonyl)-1H-1,3-benzodiazol-7-yl]acetamide
• IUPAC Traditional name: N-[3-ethyl-2-(2-fluorophenyl)-6-(4-propylpiperazine-1-carbonyl)-1,3-benzodiazol-4-yl]acetamide
• Synonyms: N-{1-ethyl-2-(2-fluorophenyl)-5-[(4-propyl-1-piperazinyl)carbonyl]-1H-benzimidazol-7-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.45787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4476097
• LogD (pH = 7.4): 3.0086374
• Log P: 3.269613
• Molar Refractivity: 138.9893 cm^3
• Polarizability: 49.572742 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.57
• LOG S: -5.13
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3