1-(4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethan-1-one

• ChemBase编号: 660952
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: n1c(noc1c1cnc(N2CCN(C(=O)C)CC2)cc1)c1c(C)cccc1
• Canonical SMILES: CC(=O)N1CCN(CC1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C20H21N5O2/c1-14-5-3-4-6-17(14)19-22-20(27-23-19)16-7-8-18(21-13-16)25-11-9-24(10-12-25)15(2)26/h3-8,13H,9-12H2,1-2H3
• InChIKey: XVXOPCDPSTXRDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]pyridin-2-yl}piperazin-1-yl)ethanone
• 别名: 1-acetyl-4-{5-[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]-2-pyridinyl}piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3558874
• LogD (pH = 7.4): 3.4344523
• Log P: 3.4355567
• 摩尔折射率: 125.1345 cm^3
• 极化性: 39.52746 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.07
• LOG S: -3.7
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 3