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

• ChemBase编号: 667734
• 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)c1ncccc1)C)NCc1ccccc1
• Canonical SMILES: CN(S(=O)(=O)NCc1ccccc1)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C17H18N4O3S/c1-21(25(22,23)19-12-14-7-3-2-4-8-14)13-15-11-17(20-24-15)16-9-5-6-10-18-16/h2-11,19H,12-13H2,1H3
• InChIKey: AYCKCBDRXFACAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.73462
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6144598
• LogD (pH = 7.4): 1.6142925
• Log P: 1.6144706
• 摩尔折射率: 94.3117 cm^3
• 极化性: 38.32409 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: 0.5
• LOG S: -2.24
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 5