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

• ChemBase编号: 568846
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(onc1COc1ccccc1)CN1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C22H26N4O3/c1-3-7-19(8-4-1)27-16-15-25-11-13-26(14-12-25)17-22-23-21(24-29-22)18-28-20-9-5-2-6-10-20/h1-10H,11-18H2
• InChIKey: VCGXMRLWOHEFIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-phenoxyethyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(2-phenoxyethyl)-4-{[3-(phenoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2-phenoxyethyl)-4-{[3-(phenoxymethyl)-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): 1.5490894
• LogD (pH = 7.4): 3.0784132
• Log P: 3.3181279
• 摩尔折射率: 111.7326 cm^3
• 极化性: 43.03175 Å^3
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.5
• LOG S: -1.5
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 9