N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazol-7-yl)acetamide

• ChemBase ID: 529243
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c1(n(c2c(n1)cc(C(=O)N1C3CC(C1)CC3)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)N1CC2CC1CC2)c1ccccc1F
• InChI: InChI=1S/C24H25FN4O2/c1-3-28-22-20(26-14(2)30)11-16(24(31)29-13-15-8-9-17(29)10-15)12-21(22)27-23(28)18-6-4-5-7-19(18)25/h4-7,11-12,15,17H,3,8-10,13H2,1-2H3,(H,26,30)
• InChIKey: NJYRPPJUQZPVHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-1-ethyl-2-(2-fluorophenyl)-1H-1,3-benzodiazol-7-yl)acetamide
• IUPAC Traditional name: N-(6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-3-ethyl-2-(2-fluorophenyl)-1,3-benzodiazol-4-yl)acetamide
• Synonyms: N-[5-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-1-ethyl-2-(2-fluorophenyl)-1H-benzimidazol-7-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.457816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3345678
• LogD (pH = 7.4): 3.3446028
• Log P: 3.344736
• Molar Refractivity: 128.2188 cm^3
• Polarizability: 45.47622 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: 3.74
• LOG S: -6.38
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3