4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one

• ChemBase编号: 858753
• 分子式: C15H26N4O3
• 平均质量: 310.39194
• 单一同位素质量: 310.20049071
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(no1)CCOC)CC(C)C
• Canonical SMILES: COCCc1noc(n1)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C15H26N4O3/c1-11(2)9-19-7-6-18(12(3)15(19)20)10-14-16-13(17-22-14)5-8-21-4/h11-12H,5-10H2,1-4H3
• InChIKey: SNOKUWMOLXCECT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-4-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1005284
• LogD (pH = 7.4): 1.1429495
• Log P: 1.143518
• 摩尔折射率: 84.2903 cm^3
• 极化性: 32.045406 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.33
• LOG S: -2.6
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 7