2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-6-methyl-1H-1,3-benzodiazole

• ChemBase编号: 404068
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c1(nc2c([nH]1)cc(cc2)C)c1c(OCCN2CCN(CC2)CC)cccc1
• Canonical SMILES: CCN1CCN(CC1)CCOc1ccccc1c1nc2c([nH]1)cc(cc2)C
• InChI: InChI=1S/C22H28N4O/c1-3-25-10-12-26(13-11-25)14-15-27-21-7-5-4-6-18(21)22-23-19-9-8-17(2)16-20(19)24-22/h4-9,16H,3,10-15H2,1-2H3,(H,23,24)
• InChIKey: QNGNTPLSHLVWLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-6-methyl-1H-1,3-benzodiazole
• IUPAC传统名: 2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-5-methyl-3H-1,3-benzodiazole
• 别名: 2-{2-[2-(4-ethylpiperazin-1-yl)ethoxy]phenyl}-6-methyl-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.390305
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8650249
• LogD (pH = 7.4): 2.7429578
• Log P: 3.8625965
• 摩尔折射率: 120.3923 cm^3
• 极化性: 44.499737 Å^3
• 极化表面积: 44.39 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: 3.38
• LOG S: -3.74
• 极化表面积: 44.39 Å^2
• 可自由旋转的化学键: 6