3-{2-[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione

• ChemBase编号: 705393
• 分子式: C16H17ClN4O4
• 平均质量: 364.78358
• 单一同位素质量: 364.09383272
• SMILES: N1(C(=O)NCC1=O)CC(=O)N1CC(=O)N(CC1C)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)CN1C(=O)CNC1=O
• InChI: InChI=1S/C16H17ClN4O4/c1-10-7-20(12-4-2-11(17)3-5-12)15(24)8-19(10)14(23)9-21-13(22)6-18-16(21)25/h2-5,10H,6-9H2,1H3,(H,18,25)
• InChIKey: QWTPDNCDLITGLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• IUPAC传统名: 3-{2-[4-(4-chlorophenyl)-2-methyl-5-oxopiperazin-1-yl]-2-oxoethyl}imidazolidine-2,4-dione
• 别名: 3-{2-[4-(4-chlorophenyl)-2-methyl-5-oxo-1-piperazinyl]-2-oxoethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.798433
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.48270577
• LogD (pH = 7.4): -0.4827227
• Log P: -0.48270553
• 摩尔折射率: 88.3754 cm^3
• 极化性: 34.145115 Å^3
• 极化表面积: 90.03 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -2.36
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3