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

• ChemBase编号: 699088
• 分子式: C16H18N6O4
• 平均质量: 358.35192
• 单一同位素质量: 358.13895309
• SMILES: n1c(onc1CC)c1ccc(NC(=O)NCCOc2nonc2C)cc1
• Canonical SMILES: CCc1noc(n1)c1ccc(cc1)NC(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H18N6O4/c1-3-13-19-15(25-21-13)11-4-6-12(7-5-11)18-16(23)17-8-9-24-14-10(2)20-26-22-14/h4-7H,3,8-9H2,1-2H3,(H2,17,18,23)
• InChIKey: CGXINICHKGWFHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.851373
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.4733484
• LogD (pH = 7.4): 2.4733474
• Log P: 2.4733489
• 摩尔折射率: 105.2912 cm^3
• 极化性: 34.45319 Å^3
• 极化表面积: 128.2 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: 8
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.69
• 极化表面积: 128.2 Å^2
• 可自由旋转的化学键: 7