N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3,3,3-trifluoro-2-hydroxypropanamide

• ChemBase编号: 538102
• 分子式: C14H16F3N3O2
• 平均质量: 315.2909496
• 单一同位素质量: 315.11946143
• SMILES: C(C(=O)N(CCc1nc2c([nH]1)cccc2)CC)(C(F)(F)F)O
• Canonical SMILES: CCN(C(=O)C(C(F)(F)F)O)CCc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C14H16F3N3O2/c1-2-20(13(22)12(21)14(15,16)17)8-7-11-18-9-5-3-4-6-10(9)19-11/h3-6,12,21H,2,7-8H2,1H3,(H,18,19)
• InChIKey: MWCUGAKGLGQZNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3,3,3-trifluoro-2-hydroxypropanamide
• IUPAC传统名: N-[2-(1H-1,3-benzodiazol-2-yl)ethyl]-N-ethyl-3,3,3-trifluoro-2-hydroxypropanamide
• 别名: N-[2-(1H-benzimidazol-2-yl)ethyl]-N-ethyl-3,3,3-trifluoro-2-hydroxypropanamide

理论计算性质

JChem

• Acid pKa: 7.409449
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.212597
• LogD (pH = 7.4): 1.14246
• Log P: 1.4445868
• 摩尔折射率: 73.455 cm^3
• 极化性: 28.637783 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.21
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5