3-{1-[2-(quinolin-8-yloxy)ethyl]-1H-imidazol-2-yl}benzonitrile

• ChemBase编号: 520754
• 分子式: C21H16N4O
• 平均质量: 340.37794
• 单一同位素质量: 340.13241115
• SMILES: c1(n(ccn1)CCOc1c2ncccc2ccc1)c1cc(C#N)ccc1
• Canonical SMILES: N#Cc1cccc(c1)c1nccn1CCOc1cccc2c1nccc2
• InChI: InChI=1S/C21H16N4O/c22-15-16-4-1-6-18(14-16)21-24-10-11-25(21)12-13-26-19-8-2-5-17-7-3-9-23-20(17)19/h1-11,14H,12-13H2
• InChIKey: VRDHQCNQMCNQBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(quinolin-8-yloxy)ethyl]-1H-imidazol-2-yl}benzonitrile
• IUPAC传统名: 3-{1-[2-(quinolin-8-yloxy)ethyl]imidazol-2-yl}benzonitrile
• 别名: 3-{1-[2-(quinolin-8-yloxy)ethyl]-1H-imidazol-2-yl}benzonitrile

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1906378
• LogD (pH = 7.4): 3.7417786
• Log P: 3.7610226
• 摩尔折射率: 109.2062 cm^3
• 极化性: 39.78487 Å^3
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.74
• LOG S: -4.29
• 极化表面积: 63.73 Å^2
• 可自由旋转的化学键: 5