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

• ChemBase ID: 336704
• Molecular Formular: C26H28N4O3S
• Molecular Mass: 476.59052
• Monoisotopic Mass: 476.18821178
• SMILES: n1c2c(c(NC(=O)COC)cc(C(=O)NC(Cc3sccc3)C)c2)n(c1)CCc1ccccc1
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(CCc1ccccc1)cn2)C(=O)NC(Cc1cccs1)C
• InChI: InChI=1S/C26H28N4O3S/c1-18(13-21-9-6-12-34-21)28-26(32)20-14-22-25(23(15-20)29-24(31)16-33-2)30(17-27-22)11-10-19-7-4-3-5-8-19/h3-9,12,14-15,17-18H,10-11,13,16H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: OJRURKZRTIKCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: 7-(2-methoxyacetamido)-1-(2-phenylethyl)-N-[1-(thiophen-2-yl)propan-2-yl]-1,3-benzodiazole-5-carboxamide
• Synonyms: 7-[(methoxyacetyl)amino]-N-[1-methyl-2-(2-thienyl)ethyl]-1-(2-phenylethyl)-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.525557
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.8916142
• LogD (pH = 7.4): 3.9755628
• Log P: 3.9768102
• Molar Refractivity: 135.311 cm^3
• Polarizability: 51.782085 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: 4.3
• LOG S: -6.27
• Polar Surface Area: 85.25 Å^2
• Rotatable Bonds: 9