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

• ChemBase编号: 471176
• 分子式: C14H24N4O3
• 平均质量: 296.36536
• 单一同位素质量: 296.18484065
• SMILES: C1(=O)N(CCN(C1C)Cc1nc(no1)COC)CC(C)C
• Canonical SMILES: COCc1noc(n1)CN1CCN(C(=O)C1C)CC(C)C
• InChI: InChI=1S/C14H24N4O3/c1-10(2)7-18-6-5-17(11(3)14(18)19)8-13-15-12(9-20-4)16-21-13/h10-11H,5-9H2,1-4H3
• InChIKey: JUSBAPKPIVYFPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• IUPAC传统名: 4-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-3-methyl-1-(2-methylpropyl)piperazin-2-one
• 别名: 1-isobutyl-4-{[3-(methoxymethyl)-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): 0.9217843
• LogD (pH = 7.4): 0.9523339
• Log P: 0.9527376
• 摩尔折射率: 79.5909 cm^3
• 极化性: 30.287994 Å^3
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -2.35
• 极化表面积: 71.7 Å^2
• 可自由旋转的化学键: 6