5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 520152
• Molecular Formular: C28H25FN6O2
• Molecular Mass: 496.5355032
• Monoisotopic Mass: 496.20230229
• SMILES: c1(n(c2c(C(=O)N(Cc3cc4nccnc4cc3)C)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N(Cc1ccc2c(c1)nccn2)C)c1ccccc1F
• InChI: InChI=1S/C28H25FN6O2/c1-4-35-26-21(28(37)34(3)16-18-9-10-23-24(13-18)31-12-11-30-23)14-19(32-17(2)36)15-25(26)33-27(35)20-7-5-6-8-22(20)29/h5-15H,4,16H2,1-3H3,(H,32,36)
• InChIKey: KWSYBNQSHWQIFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-acetamido-3-ethyl-2-(2-fluorophenyl)-N-methyl-N-(quinoxalin-6-ylmethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-(6-quinoxalinylmethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.591029
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.5845563
• LogD (pH = 7.4): 3.593355
• Log P: 3.5934687
• Molar Refractivity: 149.6716 cm^3
• Polarizability: 54.890503 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 4.12
• LOG S: -6.64
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5