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

• ChemBase编号: 818619
• 分子式: C14H20N4O4S
• 平均质量: 340.398
• 单一同位素质量: 340.12052614
• SMILES: S(=O)(=O)(NC(c1nc(no1)CCOC)C)NCc1ccccc1
• Canonical SMILES: COCCc1noc(n1)C(NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C14H20N4O4S/c1-11(14-16-13(17-22-14)8-9-21-2)18-23(19,20)15-10-12-6-4-3-5-7-12/h3-7,11,15,18H,8-10H2,1-2H3
• InChIKey: NJNZMRJMXIEOOM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.7298765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.0439147
• LogD (pH = 7.4): 1.0260361
• Log P: 1.0441484
• 摩尔折射率: 86.0744 cm^3
• 极化性: 33.61248 Å^3
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.7
• LOG S: -2.28
• 极化表面积: 106.35 Å^2
• 可自由旋转的化学键: 7