N-[3-(1H-imidazol-1-yl)propyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 335046
• Molecular Formular: C25H28N6O3
• Molecular Mass: 460.52822
• Monoisotopic Mass: 460.22228879
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCCCn3cncc3)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C25H28N6O3/c1-34-16-23(32)29-22-15-20(25(33)27-9-5-11-30-13-10-26-17-30)14-21-24(22)31(18-28-21)12-8-19-6-3-2-4-7-19/h2-4,6-7,10,13-15,17-18H,5,8-9,11-12,16H2,1H3,(H,27,33)(H,29,32)
• InChIKey: BDOJIHUPXBWRLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1,3-benzodiazole-5-carboxamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-7-[(methoxyacetyl)amino]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525495
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9826217
• LogD (pH = 7.4): 1.5311861
• Log P: 1.6011062
• Molar Refractivity: 131.3302 cm^3
• Polarizability: 49.94792 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: 2.51
• LOG S: -5.53
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 10