4-[(2-methylprop-2-en-1-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]benzamide

• ChemBase编号: 393448
• 分子式: C18H20N2O4S
• 平均质量: 360.4274
• 单一同位素质量: 360.11437813
• SMILES: S(=O)(=O)(c1ccc(CNC(=O)c2ccc(OCC(=C)C)cc2)cc1)N
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=C)C)NCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C18H20N2O4S/c1-13(2)12-24-16-7-5-15(6-8-16)18(21)20-11-14-3-9-17(10-4-14)25(19,22)23/h3-10H,1,11-12H2,2H3,(H,20,21)(H2,19,22,23)
• InChIKey: MGMOKVJFAQLRTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]benzamide
• IUPAC传统名: 4-[(2-methylprop-2-en-1-yl)oxy]-N-[(4-sulfamoylphenyl)methyl]benzamide
• 别名: N-[4-(aminosulfonyl)benzyl]-4-[(2-methylprop-2-en-1-yl)oxy]benzamide

理论计算性质

JChem

• Acid pKa: 10.21725
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1949983
• LogD (pH = 7.4): 2.1944203
• Log P: 2.195006
• 摩尔折射率: 96.7115 cm^3
• 极化性: 37.676647 Å^3
• 极化表面积: 98.49 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -3.85
• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 7