N-(benzylsulfamoyl)-N-ethyl-2,2-dimethyloxan-4-amine

• ChemBase编号: 783809
• 分子式: C16H26N2O3S
• 平均质量: 326.45424
• 单一同位素质量: 326.1664137
• SMILES: S(=O)(=O)(N(C1CC(OCC1)(C)C)CC)NCc1ccccc1
• Canonical SMILES: CCN(S(=O)(=O)NCc1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C16H26N2O3S/c1-4-18(15-10-11-21-16(2,3)12-15)22(19,20)17-13-14-8-6-5-7-9-14/h5-9,15,17H,4,10-13H2,1-3H3
• InChIKey: AKTWTGRPOQCQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(benzylsulfamoyl)-N-ethyl-2,2-dimethyloxan-4-amine
• IUPAC传统名: N-(benzylsulfamoyl)-N-ethyl-2,2-dimethyloxan-4-amine
• 别名: N'-benzyl-N-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-N-ethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.764716
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4193411
• LogD (pH = 7.4): 1.419177
• Log P: 1.4193431
• 摩尔折射率: 88.4254 cm^3
• 极化性: 35.543224 Å^3
• 极化表面积: 58.64 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: 1
• Log P: 2.33
• LOG S: -3.57
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 4