5-{2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 465260
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CC(=O)N(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1=O)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H18N4O5/c1-25-12-5-3-2-4-11(12)20-7-6-19(9-14(20)22)13(21)8-10-15(23)18-16(24)17-10/h2-5,10H,6-9H2,1H3,(H2,17,18,23,24)
• InChIKey: CYSBADVHWKTINK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-{2-[4-(2-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 5-{2-[4-(2-methoxyphenyl)-3-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.621148
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4357361
• LogD (pH = 7.4): -1.4382759
• Log P: -1.4357035
• 摩尔折射率: 85.163 cm^3
• 极化性: 32.939144 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.85
• LOG S: -2.31
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4