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

• ChemBase ID: 587212
• Molecular Formular: C23H24N6O3S
• Molecular Mass: 464.54006
• Monoisotopic Mass: 464.16305966
• SMILES: c1(n(c2c(C(=O)NCc3nc(cs3)C)cc(cc2n1)NC(=O)COC)CC)c1cnccc1
• Canonical SMILES: COCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)NCc1scc(n1)C)CC)c1cccnc1
• InChI: InChI=1S/C23H24N6O3S/c1-4-29-21-17(23(31)25-11-20-26-14(2)13-33-20)8-16(27-19(30)12-32-3)9-18(21)28-22(29)15-6-5-7-24-10-15/h5-10,13H,4,11-12H2,1-3H3,(H,25,31)(H,27,30)
• InChIKey: KZIJQRVENURRFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.368584
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.3464104
• LogD (pH = 7.4): 1.3724474
• Log P: 1.3727936
• Molar Refractivity: 136.5895 cm^3
• Polarizability: 48.847748 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.16
• LOG S: -5.43
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 6