N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-4-sulfamoylbenzamide

• ChemBase编号: 400420
• 分子式: C17H20N2O4S
• 平均质量: 348.4167
• 单一同位素质量: 348.11437813
• SMILES: S(=O)(=O)(c1ccc(C(=O)N(Cc2c(C)cccc2)CCO)cc1)N
• Canonical SMILES: OCCN(C(=O)c1ccc(cc1)S(=O)(=O)N)Cc1ccccc1C
• InChI: InChI=1S/C17H20N2O4S/c1-13-4-2-3-5-15(13)12-19(10-11-20)17(21)14-6-8-16(9-7-14)24(18,22)23/h2-9,20H,10-12H2,1H3,(H2,18,22,23)
• InChIKey: OAAKQIULOQNODB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-4-sulfamoylbenzamide
• IUPAC传统名: N-(2-hydroxyethyl)-N-[(2-methylphenyl)methyl]-4-sulfamoylbenzamide
• 别名: 4-(aminosulfonyl)-N-(2-hydroxyethyl)-N-(2-methylbenzyl)benzamide

理论计算性质

JChem

• Acid pKa: 9.941793
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4250475
• LogD (pH = 7.4): 1.4239582
• Log P: 1.4250615
• 摩尔折射率: 93.0338 cm^3
• 极化性: 35.957382 Å^3
• 极化表面积: 100.7 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: 2
• Log P: 0.74
• LOG S: -2.37
• 极化表面积: 100.7 Å^2
• 可自由旋转的化学键: 6