3-[methyl(oxan-4-yl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide

• ChemBase编号: 861200
• 分子式: C17H21N3O5S
• 平均质量: 379.43074
• 单一同位素质量: 379.12019179
• SMILES: S(=O)(=O)(N(C1CCOCC1)C)c1cc(C(=O)NCc2nocc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(C1CCOCC1)C)NCc1ccon1
• InChI: InChI=1S/C17H21N3O5S/c1-20(15-6-8-24-9-7-15)26(22,23)16-4-2-3-13(11-16)17(21)18-12-14-5-10-25-19-14/h2-5,10-11,15H,6-9,12H2,1H3,(H,18,21)
• InChIKey: ZRZHKIODLJRMLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[methyl(oxan-4-yl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• IUPAC传统名: 3-[methyl(oxan-4-yl)sulfamoyl]-N-(1,2-oxazol-3-ylmethyl)benzamide
• 别名: N-(isoxazol-3-ylmethyl)-3-{[methyl(tetrahydro-2H-pyran-4-yl)amino]sulfonyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.720928
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23262139
• LogD (pH = 7.4): 0.2326214
• Log P: 0.23262158
• 摩尔折射率: 95.9923 cm^3
• 极化性: 36.977135 Å^3
• 极化表面积: 101.74 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: 1
• Log P: 0.66
• LOG S: -2.53
• 极化表面积: 101.74 Å^2
• 可自由旋转的化学键: 5