benzyl(benzylsulfamoyl)(3-hydroxy-2-methylpropyl)amine

• ChemBase编号: 758482
• 分子式: C18H24N2O3S
• 平均质量: 348.45976
• 单一同位素质量: 348.15076364
• SMILES: S(=O)(=O)(N(CC(CO)C)Cc1ccccc1)NCc1ccccc1
• Canonical SMILES: OCC(CN(S(=O)(=O)NCc1ccccc1)Cc1ccccc1)C
• InChI: InChI=1S/C18H24N2O3S/c1-16(15-21)13-20(14-18-10-6-3-7-11-18)24(22,23)19-12-17-8-4-2-5-9-17/h2-11,16,19,21H,12-15H2,1H3
• InChIKey: QWLMJLZONODVMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl(benzylsulfamoyl)(3-hydroxy-2-methylpropyl)amine
• IUPAC传统名: benzyl(benzylsulfamoyl)(3-hydroxy-2-methylpropyl)amine
• 别名: N,N'-dibenzyl-N-(3-hydroxy-2-methylpropyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.689147
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9778494
• LogD (pH = 7.4): 1.9776541
• Log P: 1.9778517
• 摩尔折射率: 96.331 cm^3
• 极化性: 38.420025 Å^3
• 极化表面积: 69.64 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: 2
• Log P: 2.32
• LOG S: -3.72
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 7