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

• ChemBase ID: 702649
• Molecular Formular: C24H26N6O3
• Molecular Mass: 446.50164
• Monoisotopic Mass: 446.20663872
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NCCCn1cncc1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C24H26N6O3/c1-29-22-19(27-21(31)15-33-2)13-18(24(32)26-9-6-11-30-12-10-25-16-30)14-20(22)28-23(29)17-7-4-3-5-8-17/h3-5,7-8,10,12-14,16H,6,9,11,15H2,1-2H3,(H,26,32)(H,27,31)
• InChIKey: LCLGUUFWKKILIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.539684
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0546006
• LogD (pH = 7.4): 1.5437182
• Log P: 1.6127422
• Molar Refractivity: 137.0642 cm^3
• Polarizability: 48.8518 Å^3
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.51
• LOG S: -5.86
• Polar Surface Area: 103.07 Å^2
• Rotatable Bonds: 8