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

• ChemBase编号: 770260
• 分子式: C17H21N5O4
• 平均质量: 359.37974
• 单一同位素质量: 359.15935418
• SMILES: N1(C(=O)OCC1)c1c(NC(=O)N(Cc2nc(no2)CC)CC)cccc1
• Canonical SMILES: CCN(C(=O)Nc1ccccc1N1CCOC1=O)Cc1onc(n1)CC
• InChI: InChI=1S/C17H21N5O4/c1-3-14-19-15(26-20-14)11-21(4-2)16(23)18-12-7-5-6-8-13(12)22-9-10-25-17(22)24/h5-8H,3-4,9-11H2,1-2H3,(H,18,23)
• InChIKey: RUSPICJNXRNMOR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.113747
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3319833
• LogD (pH = 7.4): 2.3319755
• Log P: 2.3319836
• 摩尔折射率: 95.5802 cm^3
• 极化性: 35.12656 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: 1.37
• LOG S: -2.99
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6