N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase编号: 668721
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C1(=O)N(CCNC(=O)CC2C(=O)NCCN2CCc2ccccc2)CCO1
• Canonical SMILES: O=C(CC1N(CCNC1=O)CCc1ccccc1)NCCN1CCOC1=O
• InChI: InChI=1S/C19H26N4O4/c24-17(20-7-11-23-12-13-27-19(23)26)14-16-18(25)21-8-10-22(16)9-6-15-4-2-1-3-5-15/h1-5,16H,6-14H2,(H,20,24)(H,21,25)
• InChIKey: BQHHZOJSHSVCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC传统名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• 别名: N-[2-(2-oxo-1,3-oxazolidin-3-yl)ethyl]-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.061944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4268609
• LogD (pH = 7.4): -0.1501014
• Log P: -0.03651356
• 摩尔折射率: 99.3833 cm^3
• 极化性: 38.62396 Å^3
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.6
• LOG S: -1.1
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 8