2-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole

• ChemBase编号: 598369
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(onc1CCOC)C1CN(Cc2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H23N5O2/c1-24-10-8-16-21-18(25-22-16)13-5-4-9-23(11-13)12-17-19-14-6-2-3-7-15(14)20-17/h2-3,6-7,13H,4-5,8-12H2,1H3,(H,19,20)
• InChIKey: XYJLAHILYWOJGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-1,3-benzodiazole
• 别名: 2-({3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}methyl)-1H-benzimidazole

理论计算性质

JChem

• Acid pKa: 11.480448
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.517798
• LogD (pH = 7.4): 2.0325325
• Log P: 2.2636862
• 摩尔折射率: 95.3144 cm^3
• 极化性: 37.24785 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.35
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6