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

• ChemBase编号: 454015
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: c1(c(nns1)c1ccccc1)NC(=O)NCCc1nc(on1)C1OCCC1
• Canonical SMILES: O=C(Nc1snnc1c1ccccc1)NCCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H18N6O3S/c24-17(20-16-14(21-23-27-16)11-5-2-1-3-6-11)18-9-8-13-19-15(26-22-13)12-7-4-10-25-12/h1-3,5-6,12H,4,7-10H2,(H2,18,20,24)
• InChIKey: WNDNTJUXYBVKTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.508594
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3697875
• LogD (pH = 7.4): 2.3665771
• Log P: 2.369829
• 摩尔折射率: 100.3357 cm^3
• 极化性: 38.17974 Å^3
• 极化表面积: 115.06 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: 0.98
• LOG S: -2.85
• 极化表面积: 115.06 Å^2
• 可自由旋转的化学键: 6