N-{3-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]phenyl}acetamide

• ChemBase编号: 472322
• 分子式: C16H12F3N3O
• 平均质量: 319.2811896
• 单一同位素质量: 319.09324668
• SMILES: c1(c2c([nH]cn2)cc(C(F)(F)F)c1)c1cc(NC(=O)C)ccc1
• Canonical SMILES: CC(=O)Nc1cccc(c1)c1cc(cc2c1nc[nH]2)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3O/c1-9(23)22-12-4-2-3-10(5-12)13-6-11(16(17,18)19)7-14-15(13)21-8-20-14/h2-8H,1H3,(H,20,21)(H,22,23)
• InChIKey: FZPALISFZWALKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]phenyl}acetamide
• IUPAC传统名: N-{3-[6-(trifluoromethyl)-1H-1,3-benzodiazol-4-yl]phenyl}acetamide
• 别名: N-{3-[6-(trifluoromethyl)-1H-benzimidazol-4-yl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 11.81397
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7860672
• LogD (pH = 7.4): 3.017948
• Log P: 3.0222883
• 摩尔折射率: 80.9414 cm^3
• 极化性: 31.399109 Å^3
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.5
• LOG S: -4.52
• 极化表面积: 57.78 Å^2
• 可自由旋转的化学键: 2