(benzylsulfamoyl)[1-(4-methylpyridin-2-yl)propyl]amine

• ChemBase编号: 779502
• 分子式: C16H21N3O2S
• 平均质量: 319.42184
• 单一同位素质量: 319.13544793
• SMILES: S(=O)(=O)(NC(c1nccc(c1)C)CC)NCc1ccccc1
• Canonical SMILES: CCC(c1nccc(c1)C)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H21N3O2S/c1-3-15(16-11-13(2)9-10-17-16)19-22(20,21)18-12-14-7-5-4-6-8-14/h4-11,15,18-19H,3,12H2,1-2H3
• InChIKey: MZQSWTJHPPHKEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[1-(4-methylpyridin-2-yl)propyl]amine
• IUPAC传统名: (benzylsulfamoyl)[1-(4-methylpyridin-2-yl)propyl]amine
• 别名: N-benzyl-N'-[1-(4-methylpyridin-2-yl)propyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.14947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3002048
• LogD (pH = 7.4): 2.37175
• Log P: 2.373502
• 摩尔折射率: 87.2402 cm^3
• 极化性: 34.98154 Å^3
• 极化表面积: 71.09 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: 2
• Log P: 2.27
• LOG S: -2.17
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5