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

• ChemBase ID: 461678
• Molecular Formular: C27H28N4O3
• Molecular Mass: 456.53622
• Monoisotopic Mass: 456.21614078
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)N[C@H](c3ccccc3)C)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)N[C@H](c1ccccc1)C
• InChI: InChI=1S/C27H28N4O3/c1-19(21-11-7-4-8-12-21)29-27(33)22-15-23-26(24(16-22)30-25(32)17-34-2)31(18-28-23)14-13-20-9-5-3-6-10-20/h3-12,15-16,18-19H,13-14,17H2,1-2H3,(H,29,33)(H,30,32)/t19-/m0/s1
• InChIKey: LQSJMXMIHZCEPO-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525463
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.6905901
• LogD (pH = 7.4): 3.7740285
• Log P: 3.7752676
• Molar Refractivity: 133.5557 cm^3
• Polarizability: 51.29615 Å^3
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.53
• LOG S: -6.16
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 8