(benzylsulfamoyl)(ethyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 855708
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: S(=O)(=O)(N(Cc1ccncc1)CC)NCc1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)NCc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C15H19N3O2S/c1-2-18(13-15-8-10-16-11-9-15)21(19,20)17-12-14-6-4-3-5-7-14/h3-11,17H,2,12-13H2,1H3
• InChIKey: STLIWPMILIJFHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(ethyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: (benzylsulfamoyl)(ethyl)(pyridin-4-ylmethyl)amine
• 别名: N'-benzyl-N-ethyl-N-(pyridin-4-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.841712
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1584984
• LogD (pH = 7.4): 1.2660524
• Log P: 1.267806
• 摩尔折射率: 83.3486 cm^3
• 极化性: 33.217754 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: 1.42
• LOG S: -1.34
• 极化表面积: 62.3 Å^2
• 可自由旋转的化学键: 5