1-[2-(2-ethylphenoxy)ethyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

• ChemBase编号: 516339
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(noc1C)CN1CCN(CC1)CCOc1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1OCCN1CCN(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C18H26N4O2/c1-3-16-6-4-5-7-17(16)23-13-12-21-8-10-22(11-9-21)14-18-19-15(2)24-20-18/h4-7H,3,8-14H2,1-2H3
• InChIKey: CERWLPAKWUSDPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-ethylphenoxy)ethyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• IUPAC传统名: 1-[2-(2-ethylphenoxy)ethyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine
• 别名: 1-[2-(2-ethylphenoxy)ethyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.89187276
• LogD (pH = 7.4): 2.468964
• Log P: 2.7500346
• 摩尔折射率: 95.4127 cm^3
• 极化性: 36.290623 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.26
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7