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

• ChemBase编号: 790239
• 分子式: C11H15N5O4
• 平均质量: 281.2679
• 单一同位素质量: 281.11240399
• SMILES: c1(c(onc1C)C)NC(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(Nc1c(C)onc1C)NCCOc1nonc1C
• InChI: InChI=1S/C11H15N5O4/c1-6-9(8(3)19-14-6)13-11(17)12-4-5-18-10-7(2)15-20-16-10/h4-5H2,1-3H3,(H2,12,13,17)
• InChIKey: OYZRIKUYRWFYCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.793122
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24472985
• LogD (pH = 7.4): -0.24488086
• Log P: -0.24471381
• 摩尔折射率: 71.5054 cm^3
• 极化性: 25.11068 Å^3
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.27
• LOG S: -2.79
• 极化表面积: 115.31 Å^2
• 可自由旋转的化学键: 5