3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 659731
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N1C(CO)CCCC1)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: OCC1CCCCN1S(=O)(=O)c1cccc(c1)C(=O)NCc1nocc1
• InChI: InChI=1S/C17H21N3O5S/c21-12-15-5-1-2-8-20(15)26(23,24)16-6-3-4-13(10-16)17(22)18-11-14-7-9-25-19-14/h3-4,6-7,9-10,15,21H,1-2,5,8,11-12H2,(H,18,22)
• InChIKey: QFULFAUBSAIGQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-[2-(hydroxymethyl)piperidin-1-ylsulfonyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: 3-{[2-(hydroxymethyl)piperidin-1-yl]sulfonyl}-N-(isoxazol-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 13.700733
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.49146646
• LogD (pH = 7.4): 0.4914665
• Log P: 0.49146667
• 摩尔折射率: 95.6213 cm^3
• 极化性: 36.90833 Å^3
• 极化表面积: 112.74 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: 6
• 质子供体: 2
• Log P: 0.43
• LOG S: -2.33
• 极化表面积: 112.74 Å^2
• 可自由旋转的化学键: 5