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

• ChemBase编号: 838663
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: n1c(noc1C)CN(C(=O)Nc1ccc(OCC(=C)C)cc1)CC
• Canonical SMILES: CCN(C(=O)Nc1ccc(cc1)OCC(=C)C)Cc1noc(n1)C
• InChI: InChI=1S/C17H22N4O3/c1-5-21(10-16-18-13(4)24-20-16)17(22)19-14-6-8-15(9-7-14)23-11-12(2)3/h6-9H,2,5,10-11H2,1,3-4H3,(H,19,22)
• InChIKey: AWLBXROVOMRKAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.964272
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8478928
• LogD (pH = 7.4): 2.8478928
• Log P: 2.8478928
• 摩尔折射率: 93.2277 cm^3
• 极化性: 34.31738 Å^3
• 极化表面积: 80.49 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: 5
• 质子供体: 1
• Log P: 2.41
• LOG S: -3.67
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 7