2-(4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzothiazole

• ChemBase编号: 404721
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2nc(no2)CCc2ccccc2)CC1
• Canonical SMILES: c1ccc(cc1)CCc1noc(n1)CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C22H23N5OS/c1-2-6-17(7-3-1)10-11-20-24-21(28-25-20)16-26-12-14-27(15-13-26)22-23-18-8-4-5-9-19(18)29-22/h1-9H,10-16H2
• InChIKey: BCNBSGNERBALGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• IUPAC传统名: 2-(4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperazin-1-yl)-1,3-benzothiazole
• 别名: 2-(4-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}-1-piperazinyl)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.8425326
• LogD (pH = 7.4): 5.2269197
• Log P: 5.2348723
• 摩尔折射率: 115.5837 cm^3
• 极化性: 44.57535 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.64
• LOG S: -4.68
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6