1-(3,5-dimethylphenyl)-4-(1-methyl-2-oxoimidazolidine-4-carbonyl)piperazin-2-one

• ChemBase编号: 601420
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C17H22N4O3/c1-11-6-12(2)8-13(7-11)21-5-4-20(10-15(21)22)16(23)14-9-19(3)17(24)18-14/h6-8,14H,4-5,9-10H2,1-3H3,(H,18,24)
• InChIKey: DZGGLWCPXLBSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-(1-methyl-2-oxoimidazolidine-4-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-(1-methyl-2-oxoimidazolidine-4-carbonyl)piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(1-methyl-2-oxo-4-imidazolidinyl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.158296
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.0976876
• LogD (pH = 7.4): 0.09768695
• Log P: 0.09768762
• 摩尔折射率: 88.9004 cm^3
• 极化性: 33.76953 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.95
• LOG S: -2.42
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 2