3-[methyl(1,2-oxazol-3-ylmethyl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 517127
• 分子式: C16H16N4O5S
• 平均质量: 376.38704
• 单一同位素质量: 376.08414063
• SMILES: S(=O)(=O)(N(Cc1nocc1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(Cc1ccon1)C)NCc1ccon1
• InChI: InChI=1S/C16H16N4O5S/c1-20(11-14-6-8-25-19-14)26(22,23)15-4-2-3-12(9-15)16(21)17-10-13-5-7-24-18-13/h2-9H,10-11H2,1H3,(H,17,21)
• InChIKey: PMIYWNJNAHERRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.720504
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4419256
• LogD (pH = 7.4): 0.4419257
• Log P: 0.44192588
• 摩尔折射率: 93.0492 cm^3
• 极化性: 35.280018 Å^3
• 极化表面积: 118.54 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.08
• LOG S: -3.32
• 极化表面积: 118.54 Å^2
• 可自由旋转的化学键: 6