N-[2-(3-fluorophenyl)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 463055
• Molecular Formular: C26H25FN4O3
• Molecular Mass: 460.5001032
• Monoisotopic Mass: 460.1910689
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCCc1cc(F)ccc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCc1cccc(c1)F
• InChI: InChI=1S/C26H25FN4O3/c1-31-24-21(29-23(32)16-34-2)14-19(15-22(24)30-25(31)18-8-4-3-5-9-18)26(33)28-12-11-17-7-6-10-20(27)13-17/h3-10,13-15H,11-12,16H2,1-2H3,(H,28,33)(H,29,32)
• InChIKey: FEYWIFNDPZKQBP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3-fluorophenyl)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3-fluorophenyl)ethyl]-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[2-(3-fluorophenyl)ethyl]-7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539667
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.7763963
• LogD (pH = 7.4): 3.8013332
• Log P: 3.8016918
• Molar Refractivity: 139.8423 cm^3
• Polarizability: 49.84465 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.49
• LOG S: -7.0
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7