(benzylsulfamoyl)(2-hydroxyethyl)[(2-methylphenyl)methyl]amine

• ChemBase编号: 490875
• 分子式: C17H22N2O3S
• 平均质量: 334.43318
• 单一同位素质量: 334.13511357
• SMILES: S(=O)(=O)(N(Cc1c(C)cccc1)CCO)NCc1ccccc1
• Canonical SMILES: OCCN(S(=O)(=O)NCc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C17H22N2O3S/c1-15-7-5-6-10-17(15)14-19(11-12-20)23(21,22)18-13-16-8-3-2-4-9-16/h2-10,18,20H,11-14H2,1H3
• InChIKey: HTULSXOOHVJFIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(2-hydroxyethyl)[(2-methylphenyl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)(2-hydroxyethyl)[(2-methylphenyl)methyl]amine
• 别名: N'-benzyl-N-(2-hydroxyethyl)-N-(2-methylbenzyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.746702
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9519877
• LogD (pH = 7.4): 1.9518168
• Log P: 1.9519899
• 摩尔折射率: 92.0904 cm^3
• 极化性: 36.501736 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.36
• LOG S: -3.65
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 6