{2-[2-methyl-5-oxo-4-(2-phenylphenyl)piperazin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 656629
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)N)C(C1)C)c1c(c2ccccc2)cccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CC(=O)N(CC1C)c1ccccc1c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-12-24(19(26)13-23(14)18(25)11-22-20(21)27)17-10-6-5-9-16(17)15-7-3-2-4-8-15/h2-10,14H,11-13H2,1H3,(H3,21,22,27)
• InChIKey: GWWGDMUTEXCSNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.679357
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64686173
• LogD (pH = 7.4): 0.64686173
• Log P: 0.64686173
• 摩尔折射率: 100.8033 cm^3
• 极化性: 40.023235 Å^3
• 极化表面积: 95.74 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: 3
• 质子供体: 2
• Log P: 1.57
• LOG S: -3.21
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4