N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

• ChemBase编号: 661102
• 分子式: C17H17FN4O2
• 平均质量: 328.3408832
• 单一同位素质量: 328.13355402
• SMILES: n1nc2c([nH]1)ccc(C(=O)N(CCOc1c(F)cccc1)CC)c2
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)nn[nH]2)CCOc1ccccc1F
• InChI: InChI=1S/C17H17FN4O2/c1-2-22(9-10-24-16-6-4-3-5-13(16)18)17(23)12-7-8-14-15(11-12)20-21-19-14/h3-8,11H,2,9-10H2,1H3,(H,19,20,21)
• InChIKey: MPPXOVWHZNXIIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• IUPAC传统名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide
• 别名: N-ethyl-N-[2-(2-fluorophenoxy)ethyl]-1H-1,2,3-benzotriazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.206364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7420008
• LogD (pH = 7.4): 2.6814623
• Log P: 2.742834
• 摩尔折射率: 88.4471 cm^3
• 极化性: 33.90868 Å^3
• 极化表面积: 71.11 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: 1
• Log P: 2.91
• LOG S: -4.08
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 6