3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase编号: 368746
• 分子式: C16H17N5O4S
• 平均质量: 375.40228
• 单一同位素质量: 375.10012505
• SMILES: S(=O)(=O)(NCc1nocc1)c1cc(C(=O)NCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1nocc1)NCCn1cccn1
• InChI: InChI=1S/C16H17N5O4S/c22-16(17-7-9-21-8-2-6-18-21)13-3-1-4-15(11-13)26(23,24)19-12-14-5-10-25-20-14/h1-6,8,10-11,19H,7,9,12H2,(H,17,22)
• InChIKey: LXNZXBRYFCWBGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC传统名: 3-[(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-[2-(pyrazol-1-yl)ethyl]benzamide
• 别名: 3-{[(isoxazol-3-ylmethyl)amino]sulfonyl}-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 9.864431
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.2771909
• LogD (pH = 7.4): 0.27602062
• Log P: 0.27734035
• 摩尔折射率: 105.6125 cm^3
• 极化性: 36.05802 Å^3
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.09
• LOG S: -3.17
• 极化表面积: 119.12 Å^2
• 可自由旋转的化学键: 7