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

• ChemBase ID: 349469
• Molecular Formular: C26H24F2N4O3
• Molecular Mass: 478.4905664
• Monoisotopic Mass: 478.18164709
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCc3c(cc(cc3)F)F)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCc1ccc(cc1F)F
• InChI: InChI=1S/C26H24F2N4O3/c1-35-15-24(33)31-23-12-19(26(34)29-14-18-7-8-20(27)13-21(18)28)11-22-25(23)32(16-30-22)10-9-17-5-3-2-4-6-17/h2-8,11-13,16H,9-10,14-15H2,1H3,(H,29,34)(H,31,33)
• InChIKey: UPYCEEQSEBSOQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525182
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5590582
• LogD (pH = 7.4): 3.6428516
• Log P: 3.6440966
• Molar Refractivity: 129.5697 cm^3
• Polarizability: 48.78567 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.5
• LOG S: -6.47
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8