4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

• ChemBase编号: 527677
• 分子式: C15H16N4O5
• 平均质量: 332.31134
• 单一同位素质量: 332.11206963
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCCN2C(=O)OCC2)cc1
• Canonical SMILES: O=C1CN(C(=O)N1)c1ccc(cc1)C(=O)NCCN1CCOC1=O
• InChI: InChI=1S/C15H16N4O5/c20-12-9-19(14(22)17-12)11-3-1-10(2-4-11)13(21)16-5-6-18-7-8-24-15(18)23/h1-4H,5-9H2,(H,16,21)(H,17,20,22)
• InChIKey: SUTGBNZDWIOBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxo-1-imidazolidinyl)-N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.064496
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8010817
• LogD (pH = 7.4): -0.81016046
• Log P: -0.80096453
• 摩尔折射率: 81.6404 cm^3
• 极化性: 30.92597 Å^3
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.05
• LOG S: -2.04
• 极化表面积: 108.05 Å^2
• 可自由旋转的化学键: 5