(benzylsulfamoyl)(pyridin-3-ylmethyl)amine

• ChemBase编号: 752080
• 分子式: C13H15N3O2S
• 平均质量: 277.3421
• 单一同位素质量: 277.08849774
• SMILES: S(=O)(=O)(NCc1cnccc1)NCc1ccccc1
• Canonical SMILES: O=S(=O)(NCc1cccnc1)NCc1ccccc1
• InChI: InChI=1S/C13H15N3O2S/c17-19(18,15-10-12-5-2-1-3-6-12)16-11-13-7-4-8-14-9-13/h1-9,15-16H,10-11H2
• InChIKey: VJBUTKLEBCYTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(pyridin-3-ylmethyl)amine
• IUPAC传统名: (benzylsulfamoyl)(pyridin-3-ylmethyl)amine
• 别名: N-benzyl-N'-(pyridin-3-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.448991
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6157186
• LogD (pH = 7.4): 0.6859763
• Log P: 0.687322
• 摩尔折射率: 73.7033 cm^3
• 极化性: 29.537565 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.93
• LOG S: -0.72
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4