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

• ChemBase编号: 327388
• 分子式: C13H15N7O2S
• 平均质量: 333.3689
• 单一同位素质量: 333.10079376
• SMILES: c12nn(nc1cccc2NC(=O)NCc1nc(no1)CSC)C
• Canonical SMILES: CSCc1noc(n1)CNC(=O)Nc1cccc2c1nn(n2)C
• InChI: InChI=1S/C13H15N7O2S/c1-20-17-9-5-3-4-8(12(9)18-20)15-13(21)14-6-11-16-10(7-23-2)19-22-11/h3-5H,6-7H2,1-2H3,(H2,14,15,21)
• InChIKey: SHQRUCGBERQTFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.473643
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6458565
• LogD (pH = 7.4): 1.6458218
• Log P: 1.6458572
• 摩尔折射率: 99.6929 cm^3
• 极化性: 33.04876 Å^3
• 极化表面积: 110.76 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: 0.79
• LOG S: -2.31
• 极化表面积: 110.76 Å^2
• 可自由旋转的化学键: 5