(benzylsulfamoyl)[1-(3-ethyl-1,2-oxazol-5-yl)ethyl]amine

• ChemBase编号: 706687
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: S(=O)(=O)(NC(c1onc(c1)CC)C)NCc1ccccc1
• Canonical SMILES: CCc1noc(c1)C(NS(=O)(=O)NCc1ccccc1)C
• InChI: InChI=1S/C14H19N3O3S/c1-3-13-9-14(20-16-13)11(2)17-21(18,19)15-10-12-7-5-4-6-8-12/h4-9,11,15,17H,3,10H2,1-2H3
• InChIKey: WXXGONCMFIFULC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.403696
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4379709
• LogD (pH = 7.4): 1.4342277
• Log P: 1.438022
• 摩尔折射率: 80.8169 cm^3
• 极化性: 31.890343 Å^3
• 极化表面积: 84.23 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: 4
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.84
• 极化表面积: 84.23 Å^2
• 可自由旋转的化学键: 5