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

• ChemBase编号: 401912
• 分子式: C21H26N4O3S
• 平均质量: 414.52114
• 单一同位素质量: 414.17256171
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCN(Cc2sccc2)CC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C21H26N4O3S/c1-26-18-6-5-16(12-19(18)27-2)13-20-22-21(28-23-20)15-25-9-7-24(8-10-25)14-17-4-3-11-29-17/h3-6,11-12H,7-10,13-15H2,1-2H3
• InChIKey: JAFVUDWCZCCHHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.3056988
• LogD (pH = 7.4): 2.93871
• Log P: 3.2822325
• 摩尔折射率: 114.3691 cm^3
• 极化性: 43.46207 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.4
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 6