1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one

• ChemBase编号: 547427
• 分子式: C17H18N4O2S
• 平均质量: 342.41542
• 单一同位素质量: 342.11504684
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cc2onc(c2)C)CC1
• Canonical SMILES: Cc1noc(c1)CC(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C17H18N4O2S/c1-12-10-13(23-19-12)11-16(22)20-6-8-21(9-7-20)17-18-14-4-2-3-5-15(14)24-17/h2-5,10H,6-9,11H2,1H3
• InChIKey: CRBTUALOLVARCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-methyl-1,2-oxazol-5-yl)ethanone
• 别名: 2-{4-[(3-methyl-5-isoxazolyl)acetyl]-1-piperazinyl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2295785
• LogD (pH = 7.4): 2.2300303
• Log P: 2.230036
• 摩尔折射率: 91.9848 cm^3
• 极化性: 35.62855 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.29
• LOG S: -2.8
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3