1-ethyl-N-(6-hydroxy-6-methylheptan-2-yl)-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 329052
• Molecular Formular: C26H35N5O4
• Molecular Mass: 481.5872
• Monoisotopic Mass: 481.26890463
• SMILES: c1(n(c2c(C(=O)NC(CCCC(O)(C)C)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NC(CCCC(O)(C)C)C)CC)c1cccnc1
• InChI: InChI=1S/C26H35N5O4/c1-6-31-23-20(25(33)28-17(2)9-7-11-26(3,4)34)13-19(29-22(32)16-35-5)14-21(23)30-24(31)18-10-8-12-27-15-18/h8,10,12-15,17,34H,6-7,9,11,16H2,1-5H3,(H,28,33)(H,29,32)
• InChIKey: JRZWAHMYSACACT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-(6-hydroxy-6-methylheptan-2-yl)-5-(2-methoxyacetamido)-2-(pyridin-3-yl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 3-ethyl-N-(6-hydroxy-6-methylheptan-2-yl)-6-(2-methoxyacetamido)-2-(pyridin-3-yl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 1-ethyl-N-(5-hydroxy-1,5-dimethylhexyl)-5-[(methoxyacetyl)amino]-2-(3-pyridinyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.371774
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.204187
• LogD (pH = 7.4): 2.2301614
• Log P: 2.230507
• Molar Refractivity: 146.7291 cm^3
• Polarizability: 53.220753 Å^3
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 2.49
• LOG S: -5.65
• Polar Surface Area: 118.37 Å^2
• Rotatable Bonds: 9