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

• ChemBase编号: 494652
• 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(c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CC1NC(=O)NC1=O
• InChI: InChI=1S/C16H18N4O5/c1-25-11-4-2-3-10(7-11)20-6-5-19(9-14(20)22)13(21)8-12-15(23)18-16(24)17-12/h2-4,7,12H,5-6,8-9H2,1H3,(H2,17,18,23,24)
• InChIKey: YAJQSHOUZSEVLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.624671
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4357358
• LogD (pH = 7.4): -1.4382552
• Log P: -1.4357035
• 摩尔折射率: 85.163 cm^3
• 极化性: 32.937855 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: -1.01
• LOG S: -2.17
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 4