2-(2,6-dimethylmorpholin-4-yl)-5-(ethanesulfonyl)aniline

• ChemBase编号: 22056
• 分子式: C14H22N2O3S
• 平均质量: 298.40108
• 单一同位素质量: 298.13511357
• SMILES: c1c(cc(c(c1)N1CC(OC(C1)C)C)N)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ccc(c(c1)N)N1CC(C)OC(C1)C
• InChI: InChI=1S/C14H22N2O3S/c1-4-20(17,18)12-5-6-14(13(15)7-12)16-8-10(2)19-11(3)9-16/h5-7,10-11H,4,8-9,15H2,1-3H3
• InChIKey: UEUZYIDRKXTYFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-dimethylmorpholin-4-yl)-5-(ethanesulfonyl)aniline
• IUPAC传统名: 2-(2,6-dimethylmorpholin-4-yl)-5-(ethanesulfonyl)aniline
• 别名: 2-(2,6-Dimethylmorpholin-4-yl)-5-(ethylsulphonyl)aniline; 2-(2,6-Dimethylmorpholin-4-yl)-5-ethylsulfonylaniline

登记号

• MDL号: MFCD08692448
• PubChem SID: 160985363
• PubChem CID: 44119741

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2161158
• LogD (pH = 7.4): 1.2163165
• Log P: 1.2163191
• 摩尔折射率: 81.7683 cm^3
• 极化性: 31.456694 Å^3
• 极化表面积: 72.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 188-189°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false