1,3-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 381933
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(CC1)CCOc1ccccc1)C)C
• Canonical SMILES: CN1C(=O)N(C(=O)C1CC(=O)N1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C19H26N4O4/c1-20-16(18(25)21(2)19(20)26)14-17(24)23-10-8-22(9-11-23)12-13-27-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3
• InChIKey: OIOSVEMKCCGODE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.181011
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.202169
• LogD (pH = 7.4): -0.029452952
• Log P: 0.0556627
• 摩尔折射率: 99.5867 cm^3
• 极化性: 38.683933 Å^3

Provided by Chembridge

• 极化表面积: 73.4 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: -0.1
• LOG S: -3.15