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

• ChemBase编号: 528328
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: n1c(oc(n1)C)c1cc(NC(=O)NCCc2nc(on2)CC)c(cc1)C
• Canonical SMILES: CCc1onc(n1)CCNC(=O)Nc1cc(ccc1C)c1nnc(o1)C
• InChI: InChI=1S/C17H20N6O3/c1-4-15-20-14(23-26-15)7-8-18-17(24)19-13-9-12(6-5-10(13)2)16-22-21-11(3)25-16/h5-6,9H,4,7-8H2,1-3H3,(H2,18,19,24)
• InChIKey: YMTULLVEZZZFDY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.406096
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0104344
• LogD (pH = 7.4): 2.0104342
• Log P: 2.0104346
• 摩尔折射率: 108.5099 cm^3
• 极化性: 35.4789 Å^3
• 极化表面积: 118.97 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: 0.66
• LOG S: -2.36
• 极化表面积: 118.97 Å^2
• 可自由旋转的化学键: 6