4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-5-carboxamide

• ChemBase编号: 744363
• 分子式: C12H13N3O4S
• 平均质量: 295.31432
• 单一同位素质量: 295.06267691
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2c(nco2)C)cc1)N
• Canonical SMILES: O=C(c1ocnc1C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C12H13N3O4S/c1-8-11(19-7-15-8)12(16)14-6-9-2-4-10(5-3-9)20(13,17)18/h2-5,7H,6H2,1H3,(H,14,16)(H2,13,17,18)
• InChIKey: YNOYNENVSDNWEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-[(4-sulfamoylphenyl)methyl]-1,3-oxazole-5-carboxamide
• 别名: N-[4-(aminosulfonyl)benzyl]-4-methyl-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 10.210399
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.6286789
• LogD (pH = 7.4): -0.62926614
• Log P: -0.6286713
• 摩尔折射率: 71.982 cm^3
• 极化性: 27.752712 Å^3
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.17
• 极化表面积: 115.29 Å^2
• 可自由旋转的化学键: 4