5-benzyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 586041
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: N1(C(=O)NC(C1=O)(Cc1ccccc1)C1CCNCC1)CCN1C(=O)OCC1
• Canonical SMILES: O=C1NC(C(=O)N1CCN1CCOC1=O)(Cc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H26N4O4/c25-17-20(16-6-8-21-9-7-16,14-15-4-2-1-3-5-15)22-18(26)24(17)11-10-23-12-13-28-19(23)27/h1-5,16,21H,6-14H2,(H,22,26)
• InChIKey: JSLWBUWNEQLGPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-benzyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 5-benzyl-3-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.468065
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.348948
• LogD (pH = 7.4): -1.6789567
• Log P: 0.6863124
• 摩尔折射率: 101.9397 cm^3
• 极化性: 39.813526 Å^3
• 极化表面积: 90.98 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: 2
• Log P: 1.26
• LOG S: -3.09
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 6