2-(4-methoxybenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine

• ChemBase编号: 92746
• 分子式: C14H16N2O3S
• 平均质量: 292.35344
• 单一同位素质量: 292.08816338
• SMILES: n1cccc(c1)C(S(=O)(=O)c1ccc(cc1)OC)CN
• Canonical SMILES: NCC(S(=O)(=O)c1ccc(cc1)OC)c1cccnc1
• InChI: InChI=1S/C14H16N2O3S/c1-19-12-4-6-13(7-5-12)20(17,18)14(9-15)11-3-2-8-16-10-11/h2-8,10,14H,9,15H2,1H3
• InChIKey: KDESKLSRXACSPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxybenzenesulfonyl)-2-(pyridin-3-yl)ethan-1-amine
• IUPAC传统名: 2-(4-methoxybenzenesulfonyl)-2-(pyridin-3-yl)ethanamine
• 别名: 2-[(4-Methoxyphenyl)sulphonyl]-2-pyridin-3-ylethylamine; 3-{2-Amino-1-[(4-methoxyphenyl)sulphonyl]ethyl}pyridine

登记号

• MDL号: MFCD08165830
• PubChem SID: 162079444
• PubChem CID: 16642167

理论计算性质

• Acid pKa: 15.865299
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5243738
• LogD (pH = 7.4): 0.16447781
• Log P: 0.72984546
• 摩尔折射率: 76.2277 cm^3
• 极化性: 30.886133 Å^3
• 极化表面积: 82.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true