1-{[(benzylsulfamoyl)amino]methyl}-N-ethyl-N-methylcyclohexan-1-amine

• ChemBase编号: 746081
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: S(=O)(=O)(NCC1(N(CC)C)CCCCC1)NCc1ccccc1
• Canonical SMILES: CCN(C1(CCCCC1)CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H29N3O2S/c1-3-20(2)17(12-8-5-9-13-17)15-19-23(21,22)18-14-16-10-6-4-7-11-16/h4,6-7,10-11,18-19H,3,5,8-9,12-15H2,1-2H3
• InChIKey: DMYMMTUNXIWNKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[(benzylsulfamoyl)amino]methyl}-N-ethyl-N-methylcyclohexan-1-amine
• IUPAC传统名: 1-{[(benzylsulfamoyl)amino]methyl}-N-ethyl-N-methylcyclohexan-1-amine
• 别名: N-benzyl-N'-({1-[ethyl(methyl)amino]cyclohexyl}methyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.167216
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8704336
• LogD (pH = 7.4): 0.7631689
• Log P: 1.9689956
• 摩尔折射率: 94.9191 cm^3
• 极化性: 38.215 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -3.25
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6