N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 376116
• Molecular Formular: C25H21F3N4O3
• Molecular Mass: 482.4544496
• Monoisotopic Mass: 482.15657521
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1c(cc(cc1)F)F
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1ccc(cc1F)F)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H21F3N4O3/c1-35-13-23(33)31-19-9-20(25(34)29-11-16-4-7-18(27)8-21(16)28)24-22(10-19)30-14-32(24)12-15-2-5-17(26)6-3-15/h2-10,14H,11-13H2,1H3,(H,29,34)(H,31,33)
• InChIKey: FVWCAGNWNSEDQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-difluorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: N-[(2,4-difluorophenyl)methyl]-3-[(4-fluorophenyl)methyl]-6-(2-methoxyacetamido)-1,3-benzodiazole-4-carboxamide
• Synonyms: N-(2,4-difluorobenzyl)-1-(4-fluorobenzyl)-5-[(methoxyacetyl)amino]-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371336
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.433287
• LogD (pH = 7.4): 3.497235
• Log P: 3.4981372
• Molar Refractivity: 125.0311 cm^3
• Polarizability: 46.75173 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: 4.32
• LOG S: -7.02
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7