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

• ChemBase编号: 412163
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(onc1C(C)C)c1cnc(N2C(C(=O)N(CC2)C)CC)cc1
• Canonical SMILES: CCC1C(=O)N(C)CCN1c1ccc(cn1)c1onc(n1)C(C)C
• InChI: InChI=1S/C17H23N5O2/c1-5-13-17(23)21(4)8-9-22(13)14-7-6-12(10-18-14)16-19-15(11(2)3)20-24-16/h6-7,10-11,13H,5,8-9H2,1-4H3
• InChIKey: SNGOESGLJOBDNY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.272314
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1222641
• LogD (pH = 7.4): 3.1843872
• Log P: 3.1852424
• 摩尔折射率: 102.9358 cm^3
• 极化性: 34.7886 Å^3
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.25
• LOG S: -3.05
• 极化表面积: 75.36 Å^2
• 可自由旋转的化学键: 2