3-{2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl}-5,5-dimethyl-1,3-oxazolidine-2,4-dione

• ChemBase编号: 716172
• 分子式: C19H23N3O5
• 平均质量: 373.40302
• 单一同位素质量: 373.16377085
• SMILES: N1(C(=O)OC(C1=O)(C)C)CC(=O)N1CCN(c2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccc(cc1)C(=O)C)CN1C(=O)OC(C1=O)(C)C
• InChI: InChI=1S/C19H23N3O5/c1-13(23)14-4-6-15(7-5-14)20-8-10-21(11-9-20)16(24)12-22-17(25)19(2,3)27-18(22)26/h4-7H,8-12H2,1-3H3
• InChIKey: BLVGATHIJHFRKE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.945809
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9183248
• LogD (pH = 7.4): 0.9184252
• Log P: 0.91842645
• 摩尔折射率: 97.8518 cm^3
• 极化性: 37.26786 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: 1.1
• LOG S: -2.86
• 极化表面积: 87.23 Å^2
• 可自由旋转的化学键: 4