2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide

• ChemBase编号: 862364
• 分子式: C15H19N3O5
• 平均质量: 321.32846
• 单一同位素质量: 321.13247072
• SMILES: N1(C(=O)NCC1=O)CC(=O)N(CC(c1cc(O)ccc1)O)CC
• Canonical SMILES: CCN(C(=O)CN1C(=O)CNC1=O)CC(c1cccc(c1)O)O
• InChI: InChI=1S/C15H19N3O5/c1-2-17(8-12(20)10-4-3-5-11(19)6-10)14(22)9-18-13(21)7-16-15(18)23/h3-6,12,19-20H,2,7-9H2,1H3,(H,16,23)
• InChIKey: ALIINGBLSAJSSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide
• IUPAC传统名: 2-(2,5-dioxoimidazolidin-1-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide
• 别名: 2-(2,5-dioxo-1-imidazolidinyl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 9.360542
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.9608303
• LogD (pH = 7.4): -0.9654727
• Log P: -0.9607708
• 摩尔折射率: 80.9476 cm^3
• 极化性: 31.136337 Å^3
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.79
• LOG S: -1.6
• 极化表面积: 110.18 Å^2
• 可自由旋转的化学键: 6