(benzylsulfamoyl)[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]amine

• ChemBase编号: 323141
• 分子式: C14H19N3O2S2
• 平均质量: 325.44956
• 单一同位素质量: 325.09186886
• SMILES: S(=O)(=O)(NCc1sc(nc1CC)C)NCc1ccccc1
• Canonical SMILES: CCc1nc(sc1CNS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C14H19N3O2S2/c1-3-13-14(20-11(2)17-13)10-16-21(18,19)15-9-12-7-5-4-6-8-12/h4-8,15-16H,3,9-10H2,1-2H3
• InChIKey: OHPRBJJJOTYNQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.937771
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6498436
• LogD (pH = 7.4): 1.6500666
• Log P: 1.6511974
• 摩尔折射率: 84.5118 cm^3
• 极化性: 33.59534 Å^3
• 极化表面积: 71.09 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: 3
• 质子供体: 2
• Log P: 2.3
• LOG S: -3.54
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 5