7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 480283
• Molecular Formular: C26H26FN5O2
• Molecular Mass: 459.5153432
• Monoisotopic Mass: 459.20705332
• SMILES: c1(n(c2c(n1)cc(C(=O)N(CCc1ncccc1)C)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N(CCc1ccccn1)C)c1ccccc1F
• InChI: InChI=1S/C26H26FN5O2/c1-4-32-24-22(29-17(2)33)15-18(26(34)31(3)14-12-19-9-7-8-13-28-19)16-23(24)30-25(32)20-10-5-6-11-21(20)27/h5-11,13,15-16H,4,12,14H2,1-3H3,(H,29,33)
• InChIKey: NRGMBZNNMMGAIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-acetamido-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-[2-(pyridin-2-yl)ethyl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-(acetylamino)-1-ethyl-2-(2-fluorophenyl)-N-methyl-N-[2-(2-pyridinyl)ethyl]-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457979
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.3141882
• LogD (pH = 7.4): 3.3677292
• Log P: 3.3684483
• Molar Refractivity: 140.2995 cm^3
• Polarizability: 50.10313 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.39
• LOG S: -6.77
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 6