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

• ChemBase编号: 380274
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(onc1CN1C(C(=O)N(CC1)CC(C)C)C)c1occc1
• Canonical SMILES: CC(CN1CCN(C(C1=O)C)Cc1noc(n1)c1ccco1)C
• InChI: InChI=1S/C16H22N4O3/c1-11(2)9-20-7-6-19(12(3)16(20)21)10-14-17-15(23-18-14)13-5-4-8-22-13/h4-5,8,11-12H,6-7,9-10H2,1-3H3
• InChIKey: IDBRJBAKGZIKEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0632892
• LogD (pH = 7.4): 2.0810125
• Log P: 2.081243
• 摩尔折射率: 96.1893 cm^3
• 极化性: 33.051525 Å^3
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.49
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 5