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

• ChemBase编号: 766003
• 分子式: C12H12N6O2S3
• 平均质量: 368.45768
• 单一同位素质量: 368.01838665
• SMILES: s1c(nnc1NC(=O)NCc1nc(no1)CSC)c1sccc1
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1nnc(s1)c1cccs1
• InChI: InChI=1S/C12H12N6O2S3/c1-21-6-8-14-9(20-18-8)5-13-11(19)15-12-17-16-10(23-12)7-3-2-4-22-7/h2-4H,5-6H2,1H3,(H2,13,15,17,19)
• InChIKey: FVAHRXZFJZEADT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.272152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9525781
• LogD (pH = 7.4): 1.9520229
• Log P: 1.9525852
• 摩尔折射率: 102.9507 cm^3
• 极化性: 33.867573 Å^3
• 极化表面积: 105.83 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: 6
• 质子供体: 2
• Log P: 1.52
• LOG S: -3.18
• 极化表面积: 105.83 Å^2
• 可自由旋转的化学键: 6