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

• ChemBase编号: 827342
• 分子式: C16H18N4O4
• 平均质量: 330.33852
• 单一同位素质量: 330.13280508
• SMILES: C1(=O)NC(=O)CN1c1ccc(C(=O)NCC(=O)N2CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N1CC(=O)NC1=O)NCC(=O)N1CCCC1
• InChI: InChI=1S/C16H18N4O4/c21-13-10-20(16(24)18-13)12-5-3-11(4-6-12)15(23)17-9-14(22)19-7-1-2-8-19/h3-6H,1-2,7-10H2,(H,17,23)(H,18,21,24)
• InChIKey: KKIIOWLUZBSWKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide
• IUPAC传统名: 4-(2,4-dioxoimidazolidin-1-yl)-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide
• 别名: 4-(2,4-dioxoimidazolidin-1-yl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.064495
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97019637
• LogD (pH = 7.4): -0.9792752
• Log P: -0.9700793
• 摩尔折射率: 84.9367 cm^3
• 极化性: 32.000862 Å^3
• 极化表面积: 98.82 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: 4
• 质子供体: 2
• Log P: -0.66
• LOG S: -2.35
• 极化表面积: 98.82 Å^2
• 可自由旋转的化学键: 4