{2-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 551155
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)N)C(C1)C)c1ccc(cc1)C
• Canonical SMILES: NC(=O)NCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)C
• InChI: InChI=1S/C15H20N4O3/c1-10-3-5-12(6-4-10)19-8-11(2)18(9-14(19)21)13(20)7-17-15(16)22/h3-6,11H,7-9H2,1-2H3,(H3,16,17,22)
• InChIKey: OJNVJIQGCDKGST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}urea
• IUPAC传统名: 2-[2-methyl-4-(4-methylphenyl)-5-oxopiperazin-1-yl]-2-oxoethylurea
• 别名: N-{2-[2-methyl-4-(4-methylphenyl)-5-oxo-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

Provided by Chembridge

• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.96

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 14.63646
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48694223
• LogD (pH = 7.4): -0.48694223
• Log P: -0.48694223
• 摩尔折射率: 80.7083 cm^3
• 极化性: 30.895214 Å^3
• 极化表面积: 95.74 Å^2