2,2,2-trifluoro-N-{2-[(2-methyl-1H-1,3-benzodiazol-4-yl)formamido]ethyl}acetamide

• ChemBase编号: 316277
• 分子式: C13H13F3N4O2
• 平均质量: 314.2631296
• 单一同位素质量: 314.09906034
• SMILES: c12nc([nH]c2cccc1C(=O)NCCNC(=O)C(F)(F)F)C
• Canonical SMILES: O=C(c1cccc2c1nc([nH]2)C)NCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C13H13F3N4O2/c1-7-19-9-4-2-3-8(10(9)20-7)11(21)17-5-6-18-12(22)13(14,15)16/h2-4H,5-6H2,1H3,(H,17,21)(H,18,22)(H,19,20)
• InChIKey: PMFZOXKKOUHRDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoro-N-{2-[(2-methyl-1H-1,3-benzodiazol-4-yl)formamido]ethyl}acetamide
• IUPAC传统名: 2,2,2-trifluoro-N-{2-[(2-methyl-1H-1,3-benzodiazol-4-yl)formamido]ethyl}acetamide
• 别名: 2-methyl-N-{2-[(trifluoroacetyl)amino]ethyl}-1H-benzimidazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 6.2926364
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.33280385
• LogD (pH = 7.4): -0.16545694
• Log P: 0.34806627
• 摩尔折射率: 71.7881 cm^3
• 极化性: 27.20267 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.46
• LOG S: -1.89
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4