5-(2-methoxyacetamido)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 502754
• Molecular Formular: C25H28N6O3S
• Molecular Mass: 492.59322
• Monoisotopic Mass: 492.19435979
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCSc1n(ccn1)C
• Canonical SMILES: COCC(=O)Nc1cc2ncn(c2c(c1)C(=O)NCCSc1nccn1C)CCc1ccccc1
• InChI: InChI=1S/C25H28N6O3S/c1-30-12-9-27-25(30)35-13-10-26-24(33)20-14-19(29-22(32)16-34-2)15-21-23(20)31(17-28-21)11-8-18-6-4-3-5-7-18/h3-7,9,12,14-15,17H,8,10-11,13,16H2,1-2H3,(H,26,33)(H,29,32)
• InChIKey: MMRJEWKRLCOJCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-methoxyacetamido)-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(methoxyacetyl)amino]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372329
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.3460116
• LogD (pH = 7.4): 2.5900564
• Log P: 2.593928
• Molar Refractivity: 138.9002 cm^3
• Polarizability: 52.936295 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 3.15
• LOG S: -6.5
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 10