N-[(2,6-difluoro-3-methylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-5-(2-methoxyacetamido)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 382532
• Molecular Formular: C26H23F3N4O3
• Molecular Mass: 496.4810296
• Monoisotopic Mass: 496.17222528
• SMILES: c1(c2n(cnc2cc(c1)NC(=O)COC)Cc1ccc(F)cc1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCc1c(F)ccc(c1F)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C26H23F3N4O3/c1-15-3-8-21(28)20(24(15)29)11-30-26(35)19-9-18(32-23(34)13-36-2)10-22-25(19)33(14-31-22)12-16-4-6-17(27)7-5-16/h3-10,14H,11-13H2,1-2H3,(H,30,35)(H,32,34)
• InChIKey: VVHMIAZIRHIRJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.341227
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.9467185
• LogD (pH = 7.4): 4.0106564
• Log P: 4.0115585
• Molar Refractivity: 130.0723 cm^3
• Polarizability: 48.508476 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: 4.82
• LOG S: -7.3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7