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

• ChemBase ID: 729209
• Molecular Formular: C24H25FN6O2
• Molecular Mass: 448.4927032
• Monoisotopic Mass: 448.20230229
• SMILES: c1(n(c2c(n1)cc(C(=O)NCCCn1cncc1)cc2NC(=O)C)CC)c1c(F)cccc1
• Canonical SMILES: CCn1c(nc2c1c(NC(=O)C)cc(c2)C(=O)NCCCn1cncc1)c1ccccc1F
• InChI: InChI=1S/C24H25FN6O2/c1-3-31-22-20(28-16(2)32)13-17(24(33)27-9-6-11-30-12-10-26-15-30)14-21(22)29-23(31)18-7-4-5-8-19(18)25/h4-5,7-8,10,12-15H,3,6,9,11H2,1-2H3,(H,27,33)(H,28,32)
• InChIKey: YZVIGKGBWVZCOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4529915
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7429073
• LogD (pH = 7.4): 2.217569
• Log P: 2.2863736
• Molar Refractivity: 135.5758 cm^3
• Polarizability: 47.82157 Å^3
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.53
• LOG S: -6.61
• Polar Surface Area: 93.84 Å^2
• Rotatable Bonds: 7