2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylacetamide

• ChemBase编号: 583551
• 分子式: C20H25N5O4
• 平均质量: 399.4436
• 单一同位素质量: 399.19065431
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1nc(on1)C)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C20H25N5O4/c1-3-4-10-24-11-12-25(20(28)19(24)27)17(15-8-6-5-7-9-15)18(26)21-13-16-22-14(2)29-23-16/h5-9,17H,3-4,10-13H2,1-2H3,(H,21,26)
• InChIKey: SYWSUAACYNFMJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.282596
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2241346
• LogD (pH = 7.4): 1.2241294
• Log P: 1.2241347
• 摩尔折射率: 105.9159 cm^3
• 极化性: 40.026035 Å^3
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.65
• 极化表面积: 108.64 Å^2
• 可自由旋转的化学键: 8