3-[methyl(oxan-4-yl)sulfamoyl]-N-(4-methylphenyl)benzamide

• ChemBase编号: 776483
• 分子式: C20H24N2O4S
• 平均质量: 388.48056
• 单一同位素质量: 388.14567826
• SMILES: S(=O)(=O)(N(C1CCOCC1)C)c1cc(C(=O)Nc2ccc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(cc1)NC(=O)c1cccc(c1)S(=O)(=O)N(C1CCOCC1)C
• InChI: InChI=1S/C20H24N2O4S/c1-15-6-8-17(9-7-15)21-20(23)16-4-3-5-19(14-16)27(24,25)22(2)18-10-12-26-13-11-18/h3-9,14,18H,10-13H2,1-2H3,(H,21,23)
• InChIKey: QBJXKKRSRZATPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91541
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.593121
• LogD (pH = 7.4): 2.5931199
• Log P: 2.593121
• 摩尔折射率: 107.0595 cm^3
• 极化性: 40.995995 Å^3
• 极化表面积: 75.71 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: 4
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.54
• 极化表面积: 75.71 Å^2
• 可自由旋转的化学键: 4