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

• ChemBase编号: 640920
• 分子式: C16H22N4O3
• 平均质量: 318.37088
• 单一同位素质量: 318.16919058
• SMILES: n1c(noc1CN1C(C(=O)N(CC1)C)CCCC)c1occc1
• Canonical SMILES: CCCCC1N(CCN(C1=O)C)Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C16H22N4O3/c1-3-4-6-12-16(21)19(2)8-9-20(12)11-14-17-15(18-23-14)13-7-5-10-22-13/h5,7,10,12H,3-4,6,8-9,11H2,1-2H3
• InChIKey: SCCWIKQEWSEGHA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9157921
• LogD (pH = 7.4): 2.1862254
• Log P: 2.1910367
• 摩尔折射率: 96.2969 cm^3
• 极化性: 33.049458 Å^3
• 极化表面积: 75.61 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: 2.81
• LOG S: -3.92
• 极化表面积: 75.61 Å^2
• 可自由旋转的化学键: 6