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

• ChemBase编号: 550170
• 分子式: C12H11F3N4O2S
• 平均质量: 332.3015496
• 单一同位素质量: 332.05548127
• SMILES: n1c(NC(=O)NCc2c(OC(F)(F)F)cccc2)snc1C
• Canonical SMILES: O=C(Nc1snc(n1)C)NCc1ccccc1OC(F)(F)F
• InChI: InChI=1S/C12H11F3N4O2S/c1-7-17-11(22-19-7)18-10(20)16-6-8-4-2-3-5-9(8)21-12(13,14)15/h2-5H,6H2,1H3,(H2,16,17,18,19,20)
• InChIKey: LDXFNKXUDNGJPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.270359
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.9795716
• LogD (pH = 7.4): 3.9790199
• Log P: 3.9795847
• 摩尔折射率: 71.2967 cm^3
• 极化性: 26.765614 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: 3.13
• LOG S: -4.29
• 极化表面积: 76.14 Å^2
• 可自由旋转的化学键: 4