1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 648899
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: n1c(onc1CCOC)C1CN(C(=O)Cc2nc(sc2)C)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)C(=O)Cc1csc(n1)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-17-13(10-24-11)8-15(21)20-6-3-4-12(9-20)16-18-14(19-23-16)5-7-22-2/h10,12H,3-9H2,1-2H3
• InChIKey: XJWBPRBRUXTLPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}-2-(2-methyl-1,3-thiazol-4-yl)ethanone
• 别名: 3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]-1-[(2-methyl-1,3-thiazol-4-yl)acetyl]piperidine

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.342092
• LogD (pH = 7.4): 1.343444
• Log P: 1.3434613
• 摩尔折射率: 90.7345 cm^3
• 极化性: 34.190895 Å^3
• 极化表面积: 81.35 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -2.11
• 极化表面积: 81.35 Å^2