(benzylsulfamoyl)[2-(1H-indol-1-yl)ethyl]methylamine

• ChemBase编号: 616353
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: S(=O)(=O)(NCc1ccccc1)N(CCn1ccc2c1cccc2)C
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)CCn1ccc2c1cccc2
• InChI: InChI=1S/C18H21N3O2S/c1-20(24(22,23)19-15-16-7-3-2-4-8-16)13-14-21-12-11-17-9-5-6-10-18(17)21/h2-12,19H,13-15H2,1H3
• InChIKey: CIIASXVKZHTOKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(1H-indol-1-yl)ethyl]methylamine
• IUPAC传统名: (benzylsulfamoyl)[2-(indol-1-yl)ethyl]methylamine
• 别名: N'-benzyl-N-[2-(1H-indol-1-yl)ethyl]-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 11.136648
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5283544
• LogD (pH = 7.4): 2.5282857
• Log P: 2.5283563
• 摩尔折射率: 96.2165 cm^3
• 极化性: 39.257084 Å^3
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.09
• LOG S: -4.34
• 极化表面积: 54.34 Å^2
• 可自由旋转的化学键: 5