N-butyl-7-(2-methoxyacetamido)-1-(2-phenylethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 317709
• Molecular Formular: C23H28N4O3
• Molecular Mass: 408.49342
• Monoisotopic Mass: 408.21614078
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NCCCC)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NCCCC
• InChI: InChI=1S/C23H28N4O3/c1-3-4-11-24-23(29)18-13-19-22(20(14-18)26-21(28)15-30-2)27(16-25-19)12-10-17-8-6-5-7-9-17/h5-9,13-14,16H,3-4,10-12,15H2,1-2H3,(H,24,29)(H,26,28)
• InChIKey: PYJRYUSFMZMZBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8724642
• LogD (pH = 7.4): 2.9568636
• Log P: 2.9581187
• Molar Refractivity: 118.3979 cm^3
• Polarizability: 45.379883 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.84
• LOG S: -5.32
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 7