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

• ChemBase编号: 565227
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: c1(nc(on1)CN1CCN(CC1)CCOc1ccccc1)c1sccc1
• Canonical SMILES: c1ccc(cc1)OCCN1CCN(CC1)Cc1onc(n1)c1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-2-5-16(6-3-1)24-13-12-22-8-10-23(11-9-22)15-18-20-19(21-25-18)17-7-4-14-26-17/h1-7,14H,8-13,15H2
• InChIKey: KEFRMHVLUOQESG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5260574
• LogD (pH = 7.4): 3.0653434
• Log P: 3.3129587
• 摩尔折射率: 113.4471 cm^3
• 极化性: 39.87864 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: 3.81
• LOG S: -1.67
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 7