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

• ChemBase编号: 836153
• 分子式: C21H26N4O4S
• 平均质量: 430.52054
• 单一同位素质量: 430.16747633
• SMILES: c1(nc(on1)CN1CCN(Cc2sccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H26N4O4S/c1-26-17-7-6-16(19(27-2)20(17)28-3)21-22-18(29-23-21)14-25-10-8-24(9-11-25)13-15-5-4-12-30-15/h4-7,12H,8-11,13-14H2,1-3H3
• InChIKey: PAVLVWJMILJQON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.1413262
• LogD (pH = 7.4): 2.7767344
• Log P: 3.1233704
• 摩尔折射率: 126.8971 cm^3
• 极化性: 44.916077 Å^3
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.13
• LOG S: -1.46
• 极化表面积: 73.09 Å^2
• 可自由旋转的化学键: 5