(benzylsulfamoyl)[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]amine

• ChemBase编号: 629408
• 分子式: C15H20N2O3S2
• 平均质量: 340.4609
• 单一同位素质量: 340.09153451
• SMILES: S(=O)(=O)(NCC(Cc1cscc1)CO)NCc1ccccc1
• Canonical SMILES: OCC(Cc1cscc1)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H20N2O3S2/c18-11-15(8-14-6-7-21-12-14)10-17-22(19,20)16-9-13-4-2-1-3-5-13/h1-7,12,15-18H,8-11H2
• InChIKey: ZKYULKBNNIXQGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]amine
• IUPAC传统名: (benzylsulfamoyl)[3-hydroxy-2-(thiophen-3-ylmethyl)propyl]amine
• 别名: N-benzyl-N'-[3-hydroxy-2-(3-thienylmethyl)propyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.630824
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.3885144
• LogD (pH = 7.4): 1.3882911
• Log P: 1.3885173
• 摩尔折射率: 88.6235 cm^3
• 极化性: 35.254723 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.97
• LOG S: -3.37
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7