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

• ChemBase ID: 336450
• Molecular Formular: C23H28N4O4
• Molecular Mass: 424.49282
• Monoisotopic Mass: 424.2110554
• SMILES: c1(c2c(ncn2CCc2ccccc2)cc(c1)NC(=O)COC)C(=O)NCCCOC
• Canonical SMILES: COCCCNC(=O)c1cc(NC(=O)COC)cc2c1n(CCc1ccccc1)cn2
• InChI: InChI=1S/C23H28N4O4/c1-30-12-6-10-24-23(29)19-13-18(26-21(28)15-31-2)14-20-22(19)27(16-25-20)11-9-17-7-4-3-5-8-17/h3-5,7-8,13-14,16H,6,9-12,15H2,1-2H3,(H,24,29)(H,26,28)
• InChIKey: OCTLTRDSFWEUFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-methoxyacetamido)-N-(3-methoxypropyl)-1-(2-phenylethyl)-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 6-(2-methoxyacetamido)-N-(3-methoxypropyl)-3-(2-phenylethyl)-1,3-benzodiazole-4-carboxamide
• Synonyms: 5-[(methoxyacetyl)amino]-N-(3-methoxypropyl)-1-(2-phenylethyl)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.372402
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5768441
• LogD (pH = 7.4): 1.6462172
• Log P: 1.6472038
• Molar Refractivity: 120.4332 cm^3
• Polarizability: 46.07415 Å^3
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.62
• LOG S: -4.69
• Polar Surface Area: 94.48 Å^2
• Rotatable Bonds: 9