N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide

• ChemBase编号: 560431
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(noc1C)CN(C(=O)CC1N(Cc2cnccc2)CCNC1=O)CC
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccnc1)Cc1noc(n1)C
• InChI: InChI=1S/C18H24N6O3/c1-3-23(12-16-21-13(2)27-22-16)17(25)9-15-18(26)20-7-8-24(15)11-14-5-4-6-19-10-14/h4-6,10,15H,3,7-9,11-12H2,1-2H3,(H,20,26)
• InChIKey: RSXSZVAWMFDSRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(pyridin-3-ylmethyl)piperazin-2-yl]acetamide
• 别名: N-ethyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-[3-oxo-1-(3-pyridinylmethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.315486
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.8522111
• LogD (pH = 7.4): -0.40105194
• Log P: -0.3908785
• 摩尔折射率: 99.3519 cm^3
• 极化性: 37.589817 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -2.02
• LOG S: -0.2
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 7