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

• ChemBase编号: 616174
• 分子式: C12H16N4O4S
• 平均质量: 312.34484
• 单一同位素质量: 312.08922601
• SMILES: S(=O)(=O)(NCc1ccccc1)NCCOc1nonc1C
• Canonical SMILES: Cc1nonc1OCCNS(=O)(=O)NCc1ccccc1
• InChI: InChI=1S/C12H16N4O4S/c1-10-12(16-20-15-10)19-8-7-13-21(17,18)14-9-11-5-3-2-4-6-11/h2-6,13-14H,7-9H2,1H3
• InChIKey: CLNUGSVKCGHZAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.184615
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.13923597
• LogD (pH = 7.4): 0.13861269
• Log P: 0.13924392
• 摩尔折射率: 77.0754 cm^3
• 极化性: 29.95381 Å^3
• 极化表面积: 106.35 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: 6
• 质子供体: 2
• Log P: 1.03
• LOG S: -2.36
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 6