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

• ChemBase编号: 675477
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cc2c(onc2C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)Cc1c(C)onc1C
• InChI: InChI=1S/C18H20N4O2S/c1-12-14(13(2)24-20-12)11-17(23)21-7-9-22(10-8-21)18-19-15-5-3-4-6-16(15)25-18/h3-6H,7-11H2,1-2H3
• InChIKey: KMWTYUFYXUIZGF-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-(dimethyl-1,2-oxazol-4-yl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(dimethyl-1,2-oxazol-4-yl)ethanone
• 别名: 2-{4-[(3,5-dimethyl-4-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): 2.5090961
• LogD (pH = 7.4): 2.50959
• Log P: 2.5095963
• 摩尔折射率: 97.257 cm^3
• 极化性: 37.389194 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: 1.75
• LOG S: -3.29
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 3