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

• ChemBase编号: 828748
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: S(=O)(=O)(N(C(c1nocc1)C)C)NCc1ccccc1
• Canonical SMILES: CC(N(S(=O)(=O)NCc1ccccc1)C)c1nocc1
• InChI: InChI=1S/C13H17N3O3S/c1-11(13-8-9-19-15-13)16(2)20(17,18)14-10-12-6-4-3-5-7-12/h3-9,11,14H,10H2,1-2H3
• InChIKey: DUXPHZJAQLIURZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (benzylsulfamoyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• IUPAC传统名: (benzylsulfamoyl)(methyl)[1-(1,2-oxazol-3-yl)ethyl]amine
• 别名: N'-benzyl-N-(1-isoxazol-3-ylethyl)-N-methylsulfamide

理论计算性质

JChem

• Acid pKa: 10.683889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1434494
• LogD (pH = 7.4): 1.143252
• Log P: 1.143452
• 摩尔折射率: 76.1706 cm^3
• 极化性: 30.134052 Å^3
• 极化表面积: 75.44 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: 4
• 质子供体: 1
• Log P: 0.59
• LOG S: -1.86
• 极化表面积: 75.44 Å^2
• 可自由旋转的化学键: 4