2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-1,3-benzothiazole

• ChemBase编号: 703151
• 分子式: C19H17N5OS
• 平均质量: 363.43618
• 单一同位素质量: 363.11538119
• SMILES: n1c(onc1c1ccccc1)N1CCN(c2nc3c(s2)cccc3)CC1
• Canonical SMILES: c1ccc(cc1)c1noc(n1)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H17N5OS/c1-2-6-14(7-3-1)17-21-18(25-22-17)23-10-12-24(13-11-23)19-20-15-8-4-5-9-16(15)26-19/h1-9H,10-13H2
• InChIKey: OGIUXTAPCKADOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-1,3-benzothiazole
• IUPAC传统名: 2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)piperazin-1-yl]-1,3-benzothiazole
• 别名: 2-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-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): 5.6432557
• LogD (pH = 7.4): 5.6437054
• Log P: 5.643711
• 摩尔折射率: 113.0797 cm^3
• 极化性: 39.49779 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.44
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 3