(benzylsulfamoyl)[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amine

• ChemBase编号: 865355
• 分子式: C16H27N3O3S
• 平均质量: 341.46888
• 单一同位素质量: 341.17731274
• SMILES: S(=O)(=O)(N(CC1OCCC1)CCN(C)C)NCc1ccccc1
• Canonical SMILES: CN(CCN(S(=O)(=O)NCc1ccccc1)CC1CCCO1)C
• InChI: InChI=1S/C16H27N3O3S/c1-18(2)10-11-19(14-16-9-6-12-22-16)23(20,21)17-13-15-7-4-3-5-8-15/h3-5,7-8,16-17H,6,9-14H2,1-2H3
• InChIKey: NJQMZAORYXMONX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amine
• IUPAC传统名: (benzylsulfamoyl)[2-(dimethylamino)ethyl](oxolan-2-ylmethyl)amine
• 别名: N'-benzyl-N-[2-(dimethylamino)ethyl]-N-(tetrahydrofuran-2-ylmethyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.73364
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1897533
• LogD (pH = 7.4): 0.46354976
• Log P: 0.84143096
• 摩尔折射率: 92.4181 cm^3
• 极化性: 37.071598 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.77
• LOG S: -1.34
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7