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

• ChemBase编号: 713386
• 分子式: C22H36N4O5
• 平均质量: 436.54504
• 单一同位素质量: 436.26857027
• SMILES: C1(=O)N(CCO1)CCNCc1cc(c(OCC(CN2CCN(CC2)CC)O)cc1)OC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1ccc(cc1OC)CNCCN1CCOC1=O)O
• InChI: InChI=1S/C22H36N4O5/c1-3-24-8-10-25(11-9-24)16-19(27)17-31-20-5-4-18(14-21(20)29-2)15-23-6-7-26-12-13-30-22(26)28/h4-5,14,19,23,27H,3,6-13,15-17H2,1-2H3
• InChIKey: SZTBYPBCLJVZJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078744
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -5.1674533
• LogD (pH = 7.4): -1.8118247
• Log P: 0.5017943
• 摩尔折射率: 118.9576 cm^3
• 极化性: 46.806007 Å^3
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 0.17
• LOG S: -0.39
• 极化表面积: 86.74 Å^2
• 可自由旋转的化学键: 10