{2-[2-butyl-4-(4-chlorophenyl)-5-oxopiperazin-1-yl]-2-oxoethyl}urea

• ChemBase编号: 563527
• 分子式: C17H23ClN4O3
• 平均质量: 366.84252
• 单一同位素质量: 366.1458683
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)N)C(C1)CCCC)c1ccc(cc1)Cl
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)CNC(=O)N)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H23ClN4O3/c1-2-3-4-14-10-21(13-7-5-12(18)6-8-13)16(24)11-22(14)15(23)9-20-17(19)25/h5-8,14H,2-4,9-11H2,1H3,(H3,19,20,25)
• InChIKey: RARAALSTHHKJTC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.639306
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0153408
• LogD (pH = 7.4): 1.0153408
• Log P: 1.0153408
• 摩尔折射率: 94.1979 cm^3
• 极化性: 36.545807 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.79
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 6