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

• ChemBase编号: 855981
• 分子式: C13H13F3N4O2S
• 平均质量: 346.3281296
• 单一同位素质量: 346.07113134
• SMILES: n1nc(sc1CCNC(=O)Nc1cc(OC(F)(F)F)ccc1)C
• Canonical SMILES: O=C(Nc1cccc(c1)OC(F)(F)F)NCCc1nnc(s1)C
• InChI: InChI=1S/C13H13F3N4O2S/c1-8-19-20-11(23-8)5-6-17-12(21)18-9-3-2-4-10(7-9)22-13(14,15)16/h2-4,7H,5-6H2,1H3,(H2,17,18,21)
• InChIKey: ABSIYPOFAIBEQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.110439
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4649584
• LogD (pH = 7.4): 2.4649606
• Log P: 2.4649615
• 摩尔折射率: 75.9756 cm^3
• 极化性: 28.547646 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.84
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 6