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

• ChemBase编号: 554144
• 分子式: C18H24N4O3
• 平均质量: 344.40816
• 单一同位素质量: 344.18484065
• SMILES: C1(NC(=O)N(C1)C)C(=O)N1CC(=O)N(Cc2cc(c(cc2)C)C)CC1
• Canonical SMILES: O=C1CN(CCN1Cc1ccc(c(c1)C)C)C(=O)C1NC(=O)N(C1)C
• InChI: InChI=1S/C18H24N4O3/c1-12-4-5-14(8-13(12)2)9-21-6-7-22(11-16(21)23)17(24)15-10-20(3)18(25)19-15/h4-5,8,15H,6-7,9-11H2,1-3H3,(H,19,25)
• InChIKey: FGBDZFSQNUVMAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.380833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.16420227
• LogD (pH = 7.4): 0.16420189
• Log P: 0.16420229
• 摩尔折射率: 93.7354 cm^3
• 极化性: 35.611946 Å^3
• 极化表面积: 72.96 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: 1
• Log P: 0.92
• LOG S: -2.5
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 3