(benzylsulfamoyl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amine

• ChemBase编号: 783038
• 分子式: C16H21N3O2S2
• 平均质量: 351.48684
• 单一同位素质量: 351.10751893
• SMILES: c1(nc2c(s1)CCCC2)C(NS(=O)(=O)NCc1ccccc1)C
• Canonical SMILES: CC(c1nc2c(s1)CCCC2)NS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C16H21N3O2S2/c1-12(16-18-14-9-5-6-10-15(14)22-16)19-23(20,21)17-11-13-7-3-2-4-8-13/h2-4,7-8,12,17,19H,5-6,9-11H2,1H3
• InChIKey: ZFMVPVNMLUFUIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]amine
• 别名: N-benzyl-N'-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]sulfamide

理论计算性质

JChem

• Acid pKa: 9.802548
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6639674
• LogD (pH = 7.4): 2.662803
• Log P: 2.6643276
• 摩尔折射率: 91.886 cm^3
• 极化性: 36.54864 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.92
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 4