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

• ChemBase编号: 348988
• 分子式: C21H24N4O5S
• 平均质量: 444.50406
• 单一同位素质量: 444.14674089
• SMILES: c1(nc(on1)CN1CCN(C(=O)c2sccc2)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)C(=O)c1cccs1
• InChI: InChI=1S/C21H24N4O5S/c1-27-15-7-6-14(18(28-2)19(15)29-3)20-22-17(30-23-20)13-24-8-10-25(11-9-24)21(26)16-5-4-12-31-16/h4-7,12H,8-11,13H2,1-3H3
• InChIKey: DZFMZGDRBVSQCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophene-2-carbonyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-(thiophene-2-carbonyl)-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-(2-thienylcarbonyl)-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): 2.3393846
• LogD (pH = 7.4): 2.4388092
• Log P: 2.440236
• 摩尔折射率: 127.2262 cm^3
• 极化性: 44.454388 Å^3
• 极化表面积: 90.16 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: 8
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.27
• 极化表面积: 90.16 Å^2
• 可自由旋转的化学键: 4