(benzylsulfamoyl)({3-[(dimethylamino)methyl]phenyl}methyl)amine

• ChemBase编号: 560388
• 分子式: C17H23N3O2S
• 平均质量: 333.44842
• 单一同位素质量: 333.15109799
• SMILES: S(=O)(=O)(NCc1ccccc1)NCc1cc(CN(C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C17H23N3O2S/c1-20(2)14-17-10-6-9-16(11-17)13-19-23(21,22)18-12-15-7-4-3-5-8-15/h3-11,18-19H,12-14H2,1-2H3
• InChIKey: SKWLJLGBPZZHMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)({3-[(dimethylamino)methyl]phenyl}methyl)amine
• IUPAC传统名: (benzylsulfamoyl)({3-[(dimethylamino)methyl]phenyl}methyl)amine
• 别名: N-benzyl-N'-{3-[(dimethylamino)methyl]benzyl}sulfamide

理论计算性质

JChem

• Acid pKa: 10.74849
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.3028994
• LogD (pH = 7.4): 0.33285546
• Log P: 1.8463912
• 摩尔折射率: 94.4029 cm^3
• 极化性: 37.484116 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: 2.18
• LOG S: -2.48
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6