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

• ChemBase编号: 843943
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: n1c(noc1c1cnc(N2CC(=O)NCC2)cc1)c1c(C)cccc1
• Canonical SMILES: O=C1NCCN(C1)c1ccc(cn1)c1onc(n1)c1ccccc1C
• InChI: InChI=1S/C18H17N5O2/c1-12-4-2-3-5-14(12)17-21-18(25-22-17)13-6-7-15(20-10-13)23-9-8-19-16(24)11-23/h2-7,10H,8-9,11H2,1H3,(H,19,24)
• InChIKey: YLPOOCNKXFYLFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.617659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0220625
• LogD (pH = 7.4): 3.088545
• Log P: 3.0894659
• 摩尔折射率: 115.6477 cm^3
• 极化性: 35.845707 Å^3
• 极化表面积: 84.15 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: 1
• Log P: 1.85
• LOG S: -3.28
• 极化表面积: 84.15 Å^2
• 可自由旋转的化学键: 3