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

• ChemBase编号: 378457
• 分子式: C21H27N5O4S
• 平均质量: 445.53518
• 单一同位素质量: 445.17837537
• SMILES: c1(nc(on1)CN1CCN(Cc2nc(sc2)C)CC1)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1noc(n1)CN1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C21H27N5O4S/c1-14-22-15(13-31-14)11-25-7-9-26(10-8-25)12-18-23-21(24-30-18)16-5-6-17(27-2)20(29-4)19(16)28-3/h5-6,13H,7-12H2,1-4H3
• InChIKey: GAWDHHWJYMPJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• IUPAC传统名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-{[3-(2,3,4-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperazine
• 别名: 1-[(2-methyl-1,3-thiazol-4-yl)methyl]-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: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.2724296
• LogD (pH = 7.4): 2.127953
• Log P: 2.1635623
• 摩尔折射率: 129.1341 cm^3
• 极化性: 45.81789 Å^3
• 极化表面积: 85.98 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: 9
• 质子供体: 0
• Log P: 1.33
• LOG S: -1.28
• 极化表面积: 85.98 Å^2
• 可自由旋转的化学键: 5