3-[2-(ethanesulfonyl)ethyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase编号: 378287
• 分子式: C16H23N3O4S
• 平均质量: 353.43652
• 单一同位素质量: 353.14092723
• SMILES: N1(C(=O)CCC1C)c1ccc(NC(=O)NCCS(=O)(=O)CC)cc1
• Canonical SMILES: CCS(=O)(=O)CCNC(=O)Nc1ccc(cc1)N1C(C)CCC1=O
• InChI: InChI=1S/C16H23N3O4S/c1-3-24(22,23)11-10-17-16(21)18-13-5-7-14(8-6-13)19-12(2)4-9-15(19)20/h5-8,12H,3-4,9-11H2,1-2H3,(H2,17,18,21)
• InChIKey: QSRYXMRRSNVWOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(ethanesulfonyl)ethyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC传统名: 3-[2-(ethanesulfonyl)ethyl]-1-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea
• 别名: N-[2-(ethylsulfonyl)ethyl]-N'-[4-(2-methyl-5-oxopyrrolidin-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.707303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.03513084
• LogD (pH = 7.4): 0.03513064
• Log P: 0.035130844
• 摩尔折射率: 92.5204 cm^3
• 极化性: 35.776016 Å^3
• 极化表面积: 95.58 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: 0.47
• LOG S: -2.18
• 极化表面积: 95.58 Å^2
• 可自由旋转的化学键: 6