N-(1,1-dioxo-1λ6-thiolan-3-yl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide

• ChemBase ID: 726854
• Molecular Formular: C22H24N4O5S
• Molecular Mass: 456.51476
• Monoisotopic Mass: 456.14674089
• SMILES: n1(c(nc2c1c(NC(=O)COC)cc(C(=O)NC1CS(=O)(=O)CC1)c2)c1ccccc1)C
• Canonical SMILES: COCC(=O)Nc1cc(cc2c1n(C)c(n2)c1ccccc1)C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C22H24N4O5S/c1-26-20-17(24-19(27)12-31-2)10-15(22(28)23-16-8-9-32(29,30)13-16)11-18(20)25-21(26)14-6-4-3-5-7-14/h3-7,10-11,16H,8-9,12-13H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: VWQGLBYLSKMQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1H-1,3-benzodiazole-5-carboxamide
• IUPAC Traditional name: N-(1,1-dioxo-1λ^6-thiolan-3-yl)-7-(2-methoxyacetamido)-1-methyl-2-phenyl-1,3-benzodiazole-5-carboxamide
• Synonyms: N-(1,1-dioxidotetrahydro-3-thienyl)-7-[(methoxyacetyl)amino]-1-methyl-2-phenyl-1H-benzimidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.53971
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.40082297
• LogD (pH = 7.4): 0.42558306
• Log P: 0.4259391
• Molar Refractivity: 130.8093 cm^3
• Polarizability: 47.746822 Å^3
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 1.08
• LOG S: -4.74
• Polar Surface Area: 119.39 Å^2
• Rotatable Bonds: 5