3-[(2-hydroxyethyl)[(2-methylphenyl)methyl]sulfamoyl]-N,N-dimethylbenzamide

• ChemBase编号: 482219
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(N(Cc1c(C)cccc1)CCO)c1cc(C(=O)N(C)C)ccc1
• Canonical SMILES: OCCN(S(=O)(=O)c1cccc(c1)C(=O)N(C)C)Cc1ccccc1C
• InChI: InChI=1S/C19H24N2O4S/c1-15-7-4-5-8-17(15)14-21(11-12-22)26(24,25)18-10-6-9-16(13-18)19(23)20(2)3/h4-10,13,22H,11-12,14H2,1-3H3
• InChIKey: DBMZYONXKMKNLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2-hydroxyethyl)[(2-methylphenyl)methyl]sulfamoyl]-N,N-dimethylbenzamide
• IUPAC传统名: 3-[(2-hydroxyethyl)[(2-methylphenyl)methyl]sulfamoyl]-N,N-dimethylbenzamide
• 别名: 3-{[(2-hydroxyethyl)(2-methylbenzyl)amino]sulfonyl}-N,N-dimethylbenzamide

理论计算性质

JChem

• Acid pKa: 15.54169
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8724135
• LogD (pH = 7.4): 1.8724136
• Log P: 1.8724136
• 摩尔折射率: 102.8272 cm^3
• 极化性: 39.628784 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.05
• LOG S: -3.69
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 6