(benzylsulfamoyl)[(2,3-difluoro-4-methylphenyl)methyl]amine

• ChemBase编号: 541122
• 分子式: C15H16F2N2O2S
• 平均质量: 326.3615464
• 单一同位素质量: 326.0900552
• SMILES: S(=O)(=O)(NCc1c(c(c(cc1)C)F)F)NCc1ccccc1
• Canonical SMILES: Cc1ccc(c(c1F)F)CNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C15H16F2N2O2S/c1-11-7-8-13(15(17)14(11)16)10-19-22(20,21)18-9-12-5-3-2-4-6-12/h2-8,18-19H,9-10H2,1H3
• InChIKey: OCJMRUHHTOHAHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)[(2,3-difluoro-4-methylphenyl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)[(2,3-difluoro-4-methylphenyl)methyl]amine
• 别名: N-benzyl-N'-(2,3-difluoro-4-methylbenzyl)sulfamide

理论计算性质

JChem

• Acid pKa: 10.091706
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.70381
• LogD (pH = 7.4): 2.703038
• Log P: 2.7038198
• 摩尔折射率: 81.3342 cm^3
• 极化性: 31.589468 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 2.9
• LOG S: -4.06
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 4