2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(1,2-oxazol-5-ylmethyl)-2-phenylacetamide

• ChemBase编号: 777830
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCc1oncc1)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCc1ccno1
• InChI: InChI=1S/C20H24N4O4/c1-2-3-11-23-12-13-24(20(27)19(23)26)17(15-7-5-4-6-8-15)18(25)21-14-16-9-10-22-28-16/h4-10,17H,2-3,11-14H2,1H3,(H,21,25)
• InChIKey: HOIFGWVGULEKQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(1,2-oxazol-5-ylmethyl)-2-phenylacetamide
• IUPAC传统名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(1,2-oxazol-5-ylmethyl)-2-phenylacetamide
• 别名: 2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(isoxazol-5-ylmethyl)-2-phenylacetamide

理论计算性质

JChem

• Acid pKa: 12.695077
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.009607
• LogD (pH = 7.4): 1.0096054
• Log P: 1.0096073
• 摩尔折射率: 102.6679 cm^3
• 极化性: 39.107986 Å^3
• 极化表面积: 95.75 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: 5
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.5
• 极化表面积: 95.75 Å^2
• 可自由旋转的化学键: 8