2-(4-butyl-2,3-dioxopiperazin-1-yl)-N-(2-hydroxyethyl)-2-phenylacetamide

• ChemBase编号: 685795
• 分子式: C18H25N3O4
• 平均质量: 347.4088
• 单一同位素质量: 347.1845063
• SMILES: N1(C(=O)C(=O)N(CC1)CCCC)C(C(=O)NCCO)c1ccccc1
• Canonical SMILES: CCCCN1CCN(C(=O)C1=O)C(c1ccccc1)C(=O)NCCO
• InChI: InChI=1S/C18H25N3O4/c1-2-3-10-20-11-12-21(18(25)17(20)24)15(16(23)19-9-13-22)14-7-5-4-6-8-14/h4-8,15,22H,2-3,9-13H2,1H3,(H,19,23)
• InChIKey: JMXJRKUNKNVSIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.969566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3104857
• LogD (pH = 7.4): 0.3104857
• Log P: 0.3104857
• 摩尔折射率: 93.0281 cm^3
• 极化性: 35.97843 Å^3
• 极化表面积: 89.95 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: 4
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.46
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 8