4-[(dimethylsulfamoyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one

• ChemBase编号: 383213
• 分子式: C15H23N3O4S
• 平均质量: 341.42582
• 单一同位素质量: 341.14092723
• SMILES: S(=O)(=O)(NC1CC(=O)N(C1)CCc1ccc(cc1)OC)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1CC(CC1=O)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C15H23N3O4S/c1-17(2)23(20,21)16-13-10-15(19)18(11-13)9-8-12-4-6-14(22-3)7-5-12/h4-7,13,16H,8-11H2,1-3H3
• InChIKey: CGQZBDRHSMXITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylsulfamoyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• IUPAC传统名: 4-[(dimethylsulfamoyl)amino]-1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
• 别名: N'-{1-[2-(4-methoxyphenyl)ethyl]-5-oxo-3-pyrrolidinyl}-N,N-dimethylsulfamide

理论计算性质

JChem

• Acid pKa: 10.5050955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.22117028
• LogD (pH = 7.4): -0.22146693
• Log P: -0.22116497
• 摩尔折射率: 87.4633 cm^3
• 极化性: 34.94017 Å^3
• 极化表面积: 78.95 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: 6
• 质子供体: 1
• Log P: 2.16
• LOG S: -2.51
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 4