4-(2-methoxyphenyl)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazine

• ChemBase编号: 688236
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1c(N2C(CN(c3c(OC)cccc3)CC2)C)onc1c1ccccc1
• Canonical SMILES: COc1ccccc1N1CCN(C(C1)C)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C20H22N4O2/c1-15-14-23(17-10-6-7-11-18(17)25-2)12-13-24(15)20-21-19(22-26-20)16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3
• InChIKey: PHMJPKNUDJNWOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxyphenyl)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazine
• IUPAC传统名: 4-(2-methoxyphenyl)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazine
• 别名: 4-(2-methoxyphenyl)-2-methyl-1-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 5.0770946
• LogD (pH = 7.4): 5.0772133
• Log P: 5.0772147
• 摩尔折射率: 113.4177 cm^3
• 极化性: 38.577923 Å^3
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.5
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4