1-{2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methylpiperazine

• ChemBase编号: 421883
• 分子式: C17H24N4O
• 平均质量: 300.39866
• 单一同位素质量: 300.19501141
• SMILES: n1c(noc1CCN1CCN(CC1)C)c1cc(c(cc1)C)C
• Canonical SMILES: CN1CCN(CC1)CCc1onc(n1)c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H24N4O/c1-13-4-5-15(12-14(13)2)17-18-16(22-19-17)6-7-21-10-8-20(3)9-11-21/h4-5,12H,6-11H2,1-3H3
• InChIKey: YKPLOJIKROFPGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methylpiperazine
• IUPAC传统名: 1-{2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methylpiperazine
• 别名: 1-{2-[3-(3,4-dimethylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5357739
• LogD (pH = 7.4): 2.328049
• Log P: 3.2650788
• 摩尔折射率: 100.7868 cm^3
• 极化性: 34.381294 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -1.67
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 4