3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

• ChemBase编号: 587902
• 分子式: C15H17N5O5
• 平均质量: 347.32598
• 单一同位素质量: 347.12296867
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)NCCOc2nonc2C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1N1CCOC1=O)NCCOc1nonc1C
• InChI: InChI=1S/C15H17N5O5/c1-10-13(19-25-18-10)23-8-6-16-14(21)17-11-4-2-3-5-12(11)20-7-9-24-15(20)22/h2-5H,6-9H2,1H3,(H2,16,17,21)
• InChIKey: JMILOFRYYIFTTR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• IUPAC传统名: 3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea
• 别名: N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-N'-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 12.26923
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.6093519
• LogD (pH = 7.4): 0.60934633
• Log P: 0.60935193
• 摩尔折射率: 87.9557 cm^3
• 极化性: 32.22216 Å^3
• 极化表面积: 118.82 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: 7
• 质子供体: 2
• Log P: 1.13
• LOG S: -2.7
• 极化表面积: 118.82 Å^2
• 可自由旋转的化学键: 6