{2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}urea

• ChemBase编号: 847132
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)N)CC1)c1c(c2ccccc2)cccc1
• Canonical SMILES: NC(=O)NCC(=O)N1CCN(C(=O)C1)c1ccccc1c1ccccc1
• InChI: InChI=1S/C19H20N4O3/c20-19(26)21-12-17(24)22-10-11-23(18(25)13-22)16-9-5-4-8-15(16)14-6-2-1-3-7-14/h1-9H,10-13H2,(H3,20,21,26)
• InChIKey: WEBFBXOMBRVCNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethyl}urea
• IUPAC传统名: 2-oxo-2-[3-oxo-4-(2-phenylphenyl)piperazin-1-yl]ethylurea
• 别名: N-{2-[4-(2-biphenylyl)-3-oxo-1-piperazinyl]-2-oxoethyl}urea (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.635568
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.23028672
• LogD (pH = 7.4): 0.2302867
• Log P: 0.23028672
• 摩尔折射率: 96.3845 cm^3
• 极化性: 38.181973 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: 1.08
• LOG S: -2.69
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4