3-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 838452
• 分子式: C21H34N4O4
• 平均质量: 406.51906
• 单一同位素质量: 406.25800559
• SMILES: C1(=O)N(CCO1)CCNCc1cc(OCC(CN2CCN(CC2)CC)O)ccc1
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCCN1CCOC1=O)O
• InChI: InChI=1S/C21H34N4O4/c1-2-23-8-10-24(11-9-23)16-19(26)17-29-20-5-3-4-18(14-20)15-22-6-7-25-12-13-28-21(25)27/h3-5,14,19,22,26H,2,6-13,15-17H2,1H3
• InChIKey: WDGOHZBGIYLKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{2-[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one
• 别名: 3-[2-({3-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]benzyl}amino)ethyl]-1,3-oxazolidin-2-one

理论计算性质

JChem

• Acid pKa: 14.078927
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.066369
• LogD (pH = 7.4): -1.7478589
• Log P: 0.65946555
• 摩尔折射率: 112.4944 cm^3
• 极化性: 44.27465 Å^3
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.43
• LOG S: -0.43
• 极化表面积: 77.51 Å^2
• 可自由旋转的化学键: 10