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

• ChemBase编号: 458067
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)OCC1)c1cc(NC(=O)N(Cc2nnc(o2)CC)CC)ccc1
• Canonical SMILES: CCN(C(=O)Nc1cccc(c1)N1CCOC1=O)Cc1nnc(o1)CC
• InChI: InChI=1S/C17H21N5O4/c1-3-14-19-20-15(26-14)11-21(4-2)16(23)18-12-6-5-7-13(10-12)22-8-9-25-17(22)24/h5-7,10H,3-4,8-9,11H2,1-2H3,(H,18,23)
• InChIKey: ZEVRHNFBWRKATH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.066407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.83379316
• LogD (pH = 7.4): 0.8337923
• Log P: 0.8337932
• 摩尔折射率: 95.706 cm^3
• 极化性: 35.12552 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6