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

• ChemBase编号: 707145
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c1(nonc1C)OCCNC(=O)Nc1c(C(C)C)cccc1
• Canonical SMILES: O=C(Nc1ccccc1C(C)C)NCCOc1nonc1C
• InChI: InChI=1S/C15H20N4O3/c1-10(2)12-6-4-5-7-13(12)17-15(20)16-8-9-21-14-11(3)18-22-19-14/h4-7,10H,8-9H2,1-3H3,(H2,16,17,20)
• InChIKey: LIQMEQAHUPMNQJ-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-(propan-2-yl)phenyl]urea
• IUPAC传统名: 1-(2-isopropylphenyl)-3-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea
• 别名: N-(2-isopropylphenyl)-N'-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.617935
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3048184
• LogD (pH = 7.4): 2.3048182
• Log P: 2.3048184
• 摩尔折射率: 84.513 cm^3
• 极化性: 30.832256 Å^3
• 极化表面积: 89.28 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.84
• 极化表面积: 89.28 Å^2
• 可自由旋转的化学键: 6