(benzylsulfamoyl)(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine

• ChemBase编号: 665603
• 分子式: C12H16N4O3S
• 平均质量: 296.34544
• 单一同位素质量: 296.09431139
• SMILES: S(=O)(=O)(N(Cc1nonc1C)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1nonc1C
• InChI: InChI=1S/C12H16N4O3S/c1-10-12(15-19-14-10)9-16(2)20(17,18)13-8-11-6-4-3-5-7-11/h3-7,13H,8-9H2,1-2H3
• InChIKey: NHNAIFFCZIRGIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• IUPAC传统名: (benzylsulfamoyl)(methyl)[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]amine
• 别名: N'-benzyl-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]sulfamide

理论计算性质

JChem

• Acid pKa: 10.72873
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.069644384
• LogD (pH = 7.4): -0.069822595
• Log P: -0.06964215
• 摩尔折射率: 75.1968 cm^3
• 极化性: 29.224785 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4