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

• ChemBase编号: 313356
• 分子式: C19H24N2O4S
• 平均质量: 376.46986
• 单一同位素质量: 376.14567826
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C(Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: O=C(C(c1ccccc1)Cc1ccc(cc1)O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C19H24N2O4S/c1-21(2)26(24,25)13-12-20-19(23)18(16-6-4-3-5-7-16)14-15-8-10-17(22)11-9-15/h3-11,18,22H,12-14H2,1-2H3,(H,20,23)
• InChIKey: BBIIZZARIORGCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.504762
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7382454
• LogD (pH = 7.4): 1.734909
• Log P: 1.738288
• 摩尔折射率: 101.351 cm^3
• 极化性: 39.942154 Å^3
• 极化表面积: 86.71 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: 1.76
• LOG S: -2.87
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 7