5,5-dimethyl-3-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-oxazolidine-2,4-dione

• ChemBase编号: 655515
• 分子式: C20H25N3O5
• 平均质量: 387.4296
• 单一同位素质量: 387.17942092
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1C(C(=O)N(Cc2cc(ccc2)C)CC1)C
• Canonical SMILES: Cc1cccc(c1)CN1CCN(C(C1=O)C)C(=O)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C20H25N3O5/c1-13-6-5-7-15(10-13)11-21-8-9-22(14(2)17(21)25)16(24)12-23-18(26)20(3,4)28-19(23)27/h5-7,10,14H,8-9,11-12H2,1-4H3
• InChIKey: ICDBQWMRFJZZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,5-dimethyl-3-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-oxazolidine-2,4-dione
• IUPAC传统名: 5,5-dimethyl-3-(2-{2-methyl-4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl}-2-oxoethyl)-1,3-oxazolidine-2,4-dione
• 别名: 5,5-dimethyl-3-{2-[2-methyl-4-(3-methylbenzyl)-3-oxopiperazin-1-yl]-2-oxoethyl}-1,3-oxazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.957401
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3760657
• LogD (pH = 7.4): 1.3760657
• Log P: 1.3760657
• 摩尔折射率: 100.7793 cm^3
• 极化性: 39.038994 Å^3
• 极化表面积: 87.23 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: 0
• Log P: 1.94
• LOG S: -3.68
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4