N-[2-(ethanesulfonyl)ethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide

• ChemBase编号: 603048
• 分子式: C13H14F3N3O3S
• 平均质量: 349.3287696
• 单一同位素质量: 349.07079698
• SMILES: c1(nc2c([nH]1)ccc(C(=O)NCCS(=O)(=O)CC)c2)C(F)(F)F
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C13H14F3N3O3S/c1-2-23(21,22)6-5-17-11(20)8-3-4-9-10(7-8)19-12(18-9)13(14,15)16/h3-4,7H,2,5-6H2,1H3,(H,17,20)(H,18,19)
• InChIKey: AQLZXFMKPKTVOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(ethanesulfonyl)ethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• IUPAC传统名: N-[2-(ethanesulfonyl)ethyl]-2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carboxamide
• 别名: N-[2-(ethylsulfonyl)ethyl]-2-(trifluoromethyl)-1H-benzimidazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.746327
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7775198
• LogD (pH = 7.4): 0.76115584
• Log P: 0.77790344
• 摩尔折射率: 77.1275 cm^3
• 极化性: 30.265352 Å^3
• 极化表面积: 91.92 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: 4
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.35
• 极化表面积: 91.92 Å^2
• 可自由旋转的化学键: 6