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

• ChemBase ID: 342910
• Molecular Formular: C26H26FN5O3
• Molecular Mass: 475.5147432
• Monoisotopic Mass: 475.20196794
• SMILES: c1(n(c2c(C(=O)N(Cc3ccc(F)cc3)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1ccc(cc1)F)C)CC)c1cccnc1
• InChI: InChI=1S/C26H26FN5O3/c1-4-32-24-21(26(34)31(2)15-17-7-9-19(27)10-8-17)12-20(29-23(33)16-35-3)13-22(24)30-25(32)18-6-5-11-28-14-18/h5-14H,4,15-16H2,1-3H3,(H,29,33)
• InChIKey: XPNSYTUTYIIEBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.373033
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.850006
• LogD (pH = 7.4): 2.8755033
• Log P: 2.875842
• Molar Refractivity: 142.5757 cm^3
• Polarizability: 50.796062 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.2
• LOG S: -5.5
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 6