(benzylsulfamoyl)[(2,6-difluoro-3-methoxyphenyl)methyl]amine

• ChemBase编号: 690710
• 分子式: C15H16F2N2O3S
• 平均质量: 342.3609464
• 单一同位素质量: 342.08496982
• SMILES: S(=O)(=O)(NCc1c(c(ccc1F)OC)F)NCc1ccccc1
• Canonical SMILES: COc1ccc(c(c1F)CNS(=O)(=O)NCc1ccccc1)F
• InChI: InChI=1S/C15H16F2N2O3S/c1-22-14-8-7-13(16)12(15(14)17)10-19-23(20,21)18-9-11-5-3-2-4-6-11/h2-8,18-19H,9-10H2,1H3
• InChIKey: FYSJDAFHTTWESS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(2,6-difluoro-3-methoxyphenyl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(2,6-difluoro-3-methoxyphenyl)methyl]amine
• 别名: N-benzyl-N'-(2,6-difluoro-3-methoxybenzyl)sulfamide

理论计算性质

JChem

• Acid pKa: 9.397003
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0326784
• LogD (pH = 7.4): 2.0288742
• Log P: 2.032727
• 摩尔折射率: 82.7562 cm^3
• 极化性: 32.3886 Å^3
• 极化表面积: 67.43 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: 2.5
• LOG S: -3.83
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 5