N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide

• ChemBase编号: 625316
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: n1c(onc1CCN(C(=O)CC1N(C(C)C)CCNC1=O)C)C(C)C
• Canonical SMILES: CC(N1CCNC(=O)C1CC(=O)N(CCc1noc(n1)C(C)C)C)C
• InChI: InChI=1S/C17H29N5O3/c1-11(2)17-19-14(20-25-17)6-8-21(5)15(23)10-13-16(24)18-7-9-22(13)12(3)4/h11-13H,6-10H2,1-5H3,(H,18,24)
• InChIKey: SNLCBUNERSDTRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]-N-{2-[5-(propan-2-yl)-1,2,4-oxadiazol-3-yl]ethyl}acetamide
• IUPAC传统名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide
• 别名: N-[2-(5-isopropyl-1,2,4-oxadiazol-3-yl)ethyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 13.563325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.681208
• LogD (pH = 7.4): 0.73484236
• Log P: 0.90395397
• 摩尔折射率: 95.2158 cm^3
• 极化性: 36.25327 Å^3
• 极化表面积: 91.57 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: 6
• 质子供体: 1
• Log P: 0.88
• LOG S: -2.51
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 7