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

• ChemBase ID: 689856
• Molecular Formular: C22H23FN4O2S
• Molecular Mass: 426.5070232
• Monoisotopic Mass: 426.15257522
• SMILES: c1(n(c2c(C(=O)N3CCSCC3)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N1CCSCC1)c1ccccc1F
• InChI: InChI=1S/C22H23FN4O2S/c1-3-27-20-17(22(29)26-8-10-30-11-9-26)12-15(24-14(2)28)13-19(20)25-21(27)16-6-4-5-7-18(16)23/h4-7,12-13H,3,8-11H2,1-2H3,(H,24,28)
• InChIKey: QSWNMIFVQYAAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591026
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8954785
• LogD (pH = 7.4): 2.904209
• Log P: 2.9043217
• Molar Refractivity: 129.0267 cm^3
• Polarizability: 45.5869 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.69
• LOG S: -5.72
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3