N-[2-(dimethylsulfamoyl)ethyl]-3-(4-hydroxyphenyl)benzamide

• ChemBase编号: 637945
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)c1cc(c2ccc(cc2)O)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1cccc(c1)C(=O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C17H20N2O4S/c1-19(2)24(22,23)11-10-18-17(21)15-5-3-4-14(12-15)13-6-8-16(20)9-7-13/h3-9,12,20H,10-11H2,1-2H3,(H,18,21)
• InChIKey: DGGXFLWJBNVRHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-3-(4-hydroxyphenyl)benzamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-3-(4-hydroxyphenyl)benzamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-4'-hydroxybiphenyl-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.861916
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2839701
• LogD (pH = 7.4): 1.2825013
• Log P: 1.2839891
• 摩尔折射率: 93.1653 cm^3
• 极化性: 37.37974 Å^3
• 极化表面积: 86.71 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: 4
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.66
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 5