1-(2-methoxyethyl)-4-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine

• ChemBase编号: 850312
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: n1c(noc1CN1CCN(CC1)CCOC)c1ccc(cc1)OC
• Canonical SMILES: COCCN1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H24N4O3/c1-22-12-11-20-7-9-21(10-8-20)13-16-18-17(19-24-16)14-3-5-15(23-2)6-4-14/h3-6H,7-13H2,1-2H3
• InChIKey: ZQWOEQRWXJCHME-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.18497777
• LogD (pH = 7.4): 1.4337769
• Log P: 1.7595346
• 摩尔折射率: 103.5117 cm^3
• 极化性: 35.98041 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 1.99
• LOG S: 0.4
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 5