N-[2-(dimethylsulfamoyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 331134
• 分子式: C15H21N3O5S
• 平均质量: 355.40934
• 单一同位素质量: 355.12019179
• SMILES: S(=O)(=O)(N(C)C)CCNC(=O)C1CN(C(=O)C1)c1cc(O)ccc1
• Canonical SMILES: O=C(C1CC(=O)N(C1)c1cccc(c1)O)NCCS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H21N3O5S/c1-17(2)24(22,23)7-6-16-15(21)11-8-14(20)18(10-11)12-4-3-5-13(19)9-12/h3-5,9,11,19H,6-8,10H2,1-2H3,(H,16,21)
• InChIKey: ADRHWOIQFJUSGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylsulfamoyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: N-[2-(dimethylsulfamoyl)ethyl]-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide
• 别名: N-{2-[(dimethylamino)sulfonyl]ethyl}-1-(3-hydroxyphenyl)-5-oxopyrrolidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.211153
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3134718
• LogD (pH = 7.4): -1.3200043
• Log P: -1.3133878
• 摩尔折射率: 87.733 cm^3
• 极化性: 34.612156 Å^3
• 极化表面积: 107.02 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: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.35
• 极化表面积: 107.02 Å^2
• 可自由旋转的化学键: 5