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

• ChemBase ID: 457380
• Molecular Formular: C24H25FN4O2
• Molecular Mass: 420.4793032
• Monoisotopic Mass: 420.19615428
• SMILES: c1(n(c2c(C(=O)N3C4CC(C3)CC4)cc(cc2n1)NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(cc(c2)NC(=O)C)C(=O)N1CC2CC1CC2)c1ccccc1F
• InChI: InChI=1S/C24H25FN4O2/c1-3-28-22-19(24(31)29-13-15-8-9-17(29)10-15)11-16(26-14(2)30)12-21(22)27-23(28)18-6-4-5-7-20(18)25/h4-7,11-12,15,17H,3,8-10,13H2,1-2H3,(H,26,30)
• InChIKey: RVAPLQPUPPXOEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.590951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3359313
• LogD (pH = 7.4): 3.3446238
• Log P: 3.344736
• Molar Refractivity: 128.2188 cm^3
• Polarizability: 45.477276 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: -6.18
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3