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

• ChemBase编号: 606311
• 分子式: C14H17ClN4O3
• 平均质量: 324.76278
• 单一同位素质量: 324.0989181
• SMILES: N1(C(=O)CN(C(=O)CNC(=O)N)C(C1)C)c1ccc(cc1)Cl
• Canonical SMILES: NC(=O)NCC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H17ClN4O3/c1-9-7-19(11-4-2-10(15)3-5-11)13(21)8-18(9)12(20)6-17-14(16)22/h2-5,9H,6-8H2,1H3,(H3,16,17,22)
• InChIKey: XFXBFQGYDPIWIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.505759
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.39631894
• LogD (pH = 7.4): -0.39631897
• Log P: -0.39631894
• 摩尔折射率: 80.4719 cm^3
• 极化性: 31.06383 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.65
• LOG S: -2.12
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 3