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

• ChemBase编号: 726854
• 分子式: C22H24N4O5S
• 平均质量: 456.51476
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.53971
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.40082297
• LogD (pH = 7.4): 0.42558306
• Log P: 0.4259391
• 摩尔折射率: 130.8093 cm^3
• 极化性: 47.746822 Å^3
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.08
• LOG S: -4.74
• 极化表面积: 119.39 Å^2
• 可自由旋转的化学键: 5