1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea

• ChemBase编号: 595427
• 分子式: C12H12N6O2S2
• 平均质量: 336.39268
• 单一同位素质量: 336.04631565
• SMILES: s1c(nnc1NC(=O)NCc1nc(on1)CC)c1sccc1
• Canonical SMILES: CCc1onc(n1)CNC(=O)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C12H12N6O2S2/c1-2-9-14-8(18-20-9)6-13-11(19)15-12-17-16-10(22-12)7-4-3-5-21-7/h3-5H,2,6H2,1H3,(H2,13,15,17,19)
• InChIKey: RXUKWBCBYQPFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• IUPAC传统名: 1-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-3-[5-(thiophen-2-yl)-1,3,4-thiadiazol-2-yl]urea
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-N'-[5-(2-thienyl)-1,3,4-thiadiazol-2-yl]urea

理论计算性质

JChem

• Acid pKa: 10.273057
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.049823
• LogD (pH = 7.4): 2.0492692
• Log P: 2.0498302
• 摩尔折射率: 95.0974 cm^3
• 极化性: 30.732792 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.22
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 5