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

• ChemBase ID: 319615
• Molecular Formular: C24H28FN5O2
• Molecular Mass: 437.5098232
• Monoisotopic Mass: 437.22270338
• SMILES: c1(n(c2c(n1)cc(C(=O)N1CCN(CC1)CC)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)c1cc(NC(=O)C)c2c(c1)nc(n2CC)c1ccccc1F
• InChI: InChI=1S/C24H28FN5O2/c1-4-28-10-12-29(13-11-28)24(32)17-14-20(26-16(3)31)22-21(15-17)27-23(30(22)5-2)18-8-6-7-9-19(18)25/h6-9,14-15H,4-5,10-13H2,1-3H3,(H,26,31)
• InChIKey: RNZDHBDLUMPWIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457868
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2193578
• LogD (pH = 7.4): 2.5984793
• Log P: 2.7470906
• Molar Refractivity: 134.4653 cm^3
• Polarizability: 47.731304 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.04
• LOG S: -4.73
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 3