1-{2-[4-(4-methoxyphenyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-5,5-dimethylimidazolidine-2,4-dione

• ChemBase编号: 713832
• 分子式: C18H22N4O5
• 平均质量: 374.39108
• 单一同位素质量: 374.15901982
• SMILES: N1(C(=O)NC(=O)C1(C)C)CC(=O)N1CC(=O)N(CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1=O)C(=O)CN1C(=O)NC(=O)C1(C)C
• InChI: InChI=1S/C18H22N4O5/c1-18(2)16(25)19-17(26)22(18)11-14(23)20-8-9-21(15(24)10-20)12-4-6-13(27-3)7-5-12/h4-7H,8-11H2,1-3H3,(H,19,25,26)
• InChIKey: PDOKRCPBCHPGNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.144604
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.6594761
• LogD (pH = 7.4): -0.66023874
• Log P: -0.6594664
• 摩尔折射率: 94.8222 cm^3
• 极化性: 36.58653 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.44
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 4