3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1-[3-(methylsulfanyl)phenyl]urea

• ChemBase编号: 569772
• 分子式: C16H23N3O3S
• 平均质量: 337.43712
• 单一同位素质量: 337.14601261
• SMILES: N1(C(=O)CC(C1)CNC(=O)Nc1cc(SC)ccc1)CCOC
• Canonical SMILES: COCCN1CC(CC1=O)CNC(=O)Nc1cccc(c1)SC
• InChI: InChI=1S/C16H23N3O3S/c1-22-7-6-19-11-12(8-15(19)20)10-17-16(21)18-13-4-3-5-14(9-13)23-2/h3-5,9,12H,6-8,10-11H2,1-2H3,(H2,17,18,21)
• InChIKey: JYUHGZWSHWVLSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1-[3-(methylsulfanyl)phenyl]urea
• IUPAC传统名: 3-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-1-[3-(methylsulfanyl)phenyl]urea
• 别名: N-{[1-(2-methoxyethyl)-5-oxopyrrolidin-3-yl]methyl}-N'-[3-(methylthio)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.353447
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8148231
• LogD (pH = 7.4): 0.8148227
• Log P: 0.8148231
• 摩尔折射率: 93.4916 cm^3
• 极化性: 35.31342 Å^3
• 极化表面积: 70.67 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: 3
• 质子供体: 2
• Log P: 1.04
• LOG S: -2.55
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7