(benzylsulfamoyl)(1,4-dioxan-2-ylmethyl)methylamine

• ChemBase编号: 559444
• 分子式: C13H20N2O4S
• 平均质量: 300.3739
• 单一同位素质量: 300.11437813
• SMILES: S(=O)(=O)(N(CC1OCCOC1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)CC1COCCO1
• InChI: InChI=1S/C13H20N2O4S/c1-15(10-13-11-18-7-8-19-13)20(16,17)14-9-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3
• InChIKey: SRTVRSIFUFCMHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(1,4-dioxan-2-ylmethyl)methylamine
• IUPAC传统名: (benzylsulfamoyl)(1,4-dioxan-2-ylmethyl)methylamine
• 别名: N'-benzyl-N-(1,4-dioxan-2-ylmethyl)-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.984619
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.1984868
• LogD (pH = 7.4): 0.19838838
• Log P: 0.1984885
• 摩尔折射率: 75.9325 cm^3
• 极化性: 30.74797 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 0.32
• LOG S: -2.97
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 4