(benzylsulfamoyl)[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amine

• ChemBase编号: 496547
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCN1c2c(CC1)cccc2
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCCN1CCc2c1cccc2
• InChI: InChI=1S/C17H21N3O2S/c21-23(22,19-14-15-6-2-1-3-7-15)18-11-13-20-12-10-16-8-4-5-9-17(16)20/h1-9,18-19H,10-14H2
• InChIKey: XMSWTDXKTUPEDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[2-(2,3-dihydro-1H-indol-1-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[2-(2,3-dihydroindol-1-yl)ethyl]amine
• 别名: N-benzyl-N'-[2-(2,3-dihydro-1H-indol-1-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.669474
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.129321
• LogD (pH = 7.4): 2.129957
• Log P: 2.1301746
• 摩尔折射率: 93.0748 cm^3
• 极化性: 36.29476 Å^3
• 极化表面积: 61.44 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: 2
• Log P: 2.6
• LOG S: -3.84
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 5