(benzylsulfamoyl)[(5-ethylpyridin-2-yl)methyl]methylamine

• ChemBase编号: 689576
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(N(Cc1ncc(cc1)CC)C)NCc1ccccc1
• Canonical SMILES: CCc1ccc(nc1)CN(S(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C16H21N3O2S/c1-3-14-9-10-16(17-11-14)13-19(2)22(20,21)18-12-15-7-5-4-6-8-15/h4-11,18H,3,12-13H2,1-2H3
• InChIKey: QICUESAWELMHRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• IUPAC传统名: (benzylsulfamoyl)[(5-ethylpyridin-2-yl)methyl]methylamine
• 别名: N'-benzyl-N-[(5-ethylpyridin-2-yl)methyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.93023
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9043438
• LogD (pH = 7.4): 1.949732
• Log P: 1.9504601
• 摩尔折射率: 87.72 cm^3
• 极化性: 34.982635 Å^3
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.88
• LOG S: -1.83
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5