3-{2-[({4-[2-hydroxy-3-(thiomorpholin-4-yl)propoxy]-3-methoxyphenyl}methyl)amino]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 687753
• 分子式: C20H31N3O5S
• 平均质量: 425.54224
• 单一同位素质量: 425.19844211
• SMILES: C1(=O)N(CCO1)CCNCc1cc(c(OCC(CN2CCSCC2)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCN2CCOC2=O)ccc1OCC(CN1CCSCC1)O
• InChI: InChI=1S/C20H31N3O5S/c1-26-19-12-16(13-21-4-5-23-6-9-27-20(23)25)2-3-18(19)28-15-17(24)14-22-7-10-29-11-8-22/h2-3,12,17,21,24H,4-11,13-15H2,1H3
• InChIKey: AJWMJDCPGOYFJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078801
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.4914207
• LogD (pH = 7.4): -1.1946267
• Log P: 0.6590255
• 摩尔折射率: 113.519 cm^3
• 极化性: 44.67049 Å^3
• 极化表面积: 83.5 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: 1.26
• LOG S: -1.72
• 极化表面积: 83.5 Å^2
• 可自由旋转的化学键: 10