(benzylsulfamoyl)({[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl})amine

• ChemBase编号: 481766
• 分子式: C15H20N4O2S2
• 平均质量: 352.4749
• 单一同位素质量: 352.1027679
• SMILES: c1(nc(cs1)CNS(=O)(=O)NCc1ccccc1)N1CCCC1
• Canonical SMILES: O=S(=O)(NCc1ccccc1)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C15H20N4O2S2/c20-23(21,16-10-13-6-2-1-3-7-13)17-11-14-12-22-15(18-14)19-8-4-5-9-19/h1-3,6-7,12,16-17H,4-5,8-11H2
• InChIKey: QPEFNZGOFYHEOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8066
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8429686
• LogD (pH = 7.4): 1.8418396
• Log P: 1.8433504
• 摩尔折射率: 91.9893 cm^3
• 极化性: 36.016663 Å^3
• 极化表面积: 74.33 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: 0.95
• LOG S: -2.58
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5