(benzylsulfamoyl)(methyl){[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase编号: 409259
• 分子式: C17H18N4O3S
• 平均质量: 358.41482
• 单一同位素质量: 358.10996146
• SMILES: S(=O)(=O)(N(Cc1cc(no1)c1cnccc1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1onc(c1)c1cccnc1
• InChI: InChI=1S/C17H18N4O3S/c1-21(25(22,23)19-11-14-6-3-2-4-7-14)13-16-10-17(20-24-16)15-8-5-9-18-12-15/h2-10,12,19H,11,13H2,1H3
• InChIKey: NDGLXKPMNIFCCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.740527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2126046
• LogD (pH = 7.4): 1.2282385
• Log P: 1.2286203
• 摩尔折射率: 94.6837 cm^3
• 极化性: 38.317863 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5