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

• ChemBase编号: 757600
• 分子式: C12H11F3N4O2S
• 平均质量: 332.3015496
• 单一同位素质量: 332.05548127
• SMILES: c1(sc(nn1)C)NC(=O)NCc1c(OC(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1nnc(s1)C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2S/c1-7-18-19-11(22-7)17-10(20)16-6-8-4-2-3-5-9(8)21-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,19,20)
• InChIKey: PUVXZWGSAJTLKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.343162
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.839025
• LogD (pH = 7.4): 2.8385623
• Log P: 2.8390322
• 摩尔折射率: 71.4225 cm^3
• 极化性: 26.76305 Å^3
• 极化表面积: 76.14 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: 4
• 质子供体: 2
• Log P: 2.98
• LOG S: -4.17
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4